Entering Gaussian System, Link 0=/u1/pgm/g98/g98 Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d5_2/Gau-23886.inp -scrdir=/work1/user/g98scratch/d5_2/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 23887. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Linux-G98RevA.7 11-Apr-1999 3-Feb-2006 ********************************************* %mem=30000000 ---------------------------------------------- #p UMP2/cc-pVTZ scfcyc=50 Opt=(TS,CalcFC) Freq ---------------------------------------------- 1/5=1,10=4,18=20,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=16,6=1,11=2,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,7=50,38=4/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=1/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2,42=1/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/10=1,12=2,25=1,44=2/1,2,3,16; 1/5=1,10=4,18=20/3(1); 99//99; 2/9=110/2; 3/5=16,6=1,11=2,25=1,30=1/1,2,3; 4/5=5,7=2,16=2/1; 5/5=2,7=50,38=4/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/5=1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Fri Feb 3 13:03:57 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------------------- OH + H2 -> H2O + H UMP2/cc-pVTZ ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 O H 1 r1 H 1 r2 2 a1 H 3 r3 1 a2 2 d1 0 Variables: r1 1. r2 1.2 r3 1.2 a1 109. a2 170. d1 0. Leave Link 101 at Fri Feb 3 13:03:57 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1. calculate D2E/DX2 analyticall! ! R2 R(1,3) 1.2 calculate D2E/DX2 analyticall! ! R3 R(3,4) 1.2 calculate D2E/DX2 analyticall! ! A1 A(2,1,3) 109. calculate D2E/DX2 analyticall! ! A2 L(1,3,4,2,-1) 170. calculate D2E/DX2 analyticall! ! A3 L(1,3,4,2,-2) 180. calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:03:57 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.000000 3 1 0 1.134622 0.000000 -0.390682 4 1 0 2.319848 0.000000 -0.578403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.000000 0.000000 3 H 1.200000 1.794816 0.000000 4 H 2.390867 2.805896 1.200000 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.314055 0.000000 2 1 0 0.999960 0.305106 0.000000 3 1 0 -0.400820 -0.817025 0.000000 4 1 0 -0.599140 -2.000524 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 578.4801652 75.3278197 66.6490019 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:03:57 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 10.4563407025 Hartrees. Leave Link 301 at Fri Feb 3 13:03:57 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:03:58 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:03:59 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") of initial guess= 0.8413 Leave Link 401 at Fri Feb 3 13:03:59 2006, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.866218950202809D+02 DIIS: error= 3.93D-01 at cycle 1. T= 3000. Gap= 0.616 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 3000. Gap= 0.508 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=5.5D-12 RMSDP=6.88D-03 MaxDP=2.30D-01 Cycle 2 Pass 1 IDiag 1: E=-0.869416562424383D+02 Delta-E= -0.319761222157 DIIS: error= 4.44D-02 at cycle 2. Coeff: 0.560D-01-0.106D+01 T= 2829. Gap= 0.658 NK=4 IS= 2 IE= 11 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 2829. Gap= 0.559 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.61D-03 MaxDP=3.42D-02 Cycle 3 Pass 1 IDiag 1: E=-0.869578874784507D+02 Delta-E= -0.016231236012 DIIS: error= 3.34D-02 at cycle 3. Coeff: 0.230D-01-0.295D+00-0.728D+00 T= 2488. Gap= 0.656 NK=4 IS= 2 IE= 11 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 2488. Gap= 0.527 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.85D-04 MaxDP=1.37D-02 Cycle 4 Pass 1 IDiag 1: E=-0.869610039599427D+02 Delta-E= -0.003116481492 DIIS: error= 8.01D-03 at cycle 4. Coeff:-0.773D-02 0.167D+00 0.391D-01-0.120D+01 T= 1467. Gap= 0.658 NK=4 IS= 2 IE= 11 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1467. Gap= 0.516 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.95D-04 MaxDP=1.02D-02 Cycle 5 Pass 1 IDiag 1: E=-0.869618805962784D+02 Delta-E= -0.000876636336 DIIS: error= 3.13D-03 at cycle 5. Coeff:-0.113D-02-0.927D-03 0.774D-01 0.149D+00-0.122D+01 T= 1074. Gap= 0.658 NK=4 IS= 2 IE= 11 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1074. Gap= 0.509 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.22D-04 MaxDP=2.99D-03 Cycle 6 Pass 1 IDiag 1: E=-0.869619529924617D+02 Delta-E= -0.000072396183 DIIS: error= 5.17D-04 at cycle 6. Coeff: 0.657D-03-0.914D-02-0.105D-01 0.320D-01 0.195D+00-0.121D+01 RMSDP=3.21D-05 MaxDP=1.08D-03 Cycle 7 Pass 1 IDiag 1: E=-0.869619593957076D+02 Delta-E= -0.000006403246 DIIS: error= 3.06D-04 at cycle 7. Coeff:-0.317D-03 0.583D-02 0.285D-02-0.382D-01-0.261D-01 0.947D+00 Coeff:-0.189D+01 RMSDP=2.32D-05 MaxDP=6.96D-04 Cycle 8 Pass 1 IDiag 1: E=-0.869619626364916D+02 Delta-E= -0.000003240784 DIIS: error= 1.75D-04 at cycle 8. Coeff: 0.200D-03-0.371D-02-0.324D-03 0.221D-01 0.114D-01-0.659D+00 Coeff: 0.183D+01-0.220D+01 RMSDP=1.72D-05 MaxDP=4.24D-04 Cycle 9 Pass 1 IDiag 1: E=-0.869619641183230D+02 Delta-E= -0.000001481831 DIIS: error= 8.28D-05 at cycle 9. Coeff:-0.854D-04 0.174D-02 0.309D-03-0.146D-01 0.489D-02 0.412D+00 Coeff:-0.136D+01 0.243D+01-0.247D+01 RMSDP=1.37D-05 MaxDP=3.03D-04 Cycle 10 Pass 1 IDiag 1: E=-0.869619645617497D+02 Delta-E= -0.000000443427 DIIS: error= 2.27D-05 at cycle 10. Coeff: 0.355D-04-0.726D-03-0.214D-03 0.692D-02-0.386D-02-0.190D+00 Coeff: 0.674D+00-0.134D+01 0.157D+01-0.172D+01 RMSDP=1.84D-06 MaxDP=4.98D-05 Cycle 11 Pass 1 IDiag 1: E=-0.869619645761571D+02 Delta-E= -0.000000014407 DIIS: error= 1.13D-05 at cycle 11. Coeff:-0.864D-05 0.179D-03 0.192D-03-0.217D-02 0.114D-02 0.579D-01 Coeff:-0.219D+00 0.482D+00-0.614D+00 0.105D+01-0.176D+01 RMSDP=7.36D-07 MaxDP=1.57D-05 Cycle 12 Pass 1 IDiag 1: E=-0.869619645787033D+02 Delta-E= -0.000000002546 DIIS: error= 4.05D-06 at cycle 12. Coeff:-0.398D-05 0.834D-04-0.526D-04-0.617D-03 0.714D-03 0.146D-01 Coeff:-0.514D-01 0.906D-01-0.967D-01-0.218D-01 0.625D+00-0.156D+01 RMSDP=2.91D-07 MaxDP=7.03D-06 Cycle 13 Pass 1 IDiag 1: E=-0.869619645790817D+02 Delta-E= -0.000000000378 DIIS: error= 9.21D-07 at cycle 13. Coeff: 0.234D-05-0.477D-04-0.239D-04 0.482D-03-0.236D-03-0.133D-01 Coeff: 0.481D-01-0.978D-01 0.120D+00-0.152D+00 0.922D-01 0.399D+00 Coeff:-0.140D+01 RMSDP=8.49D-08 MaxDP=2.23D-06 Cycle 14 Pass 1 IDiag 1: E=-0.869619645791113D+02 Delta-E= -0.000000000030 DIIS: error= 4.63D-07 at cycle 14. Coeff:-0.605D-06 0.117D-04 0.191D-04-0.145D-03 0.117D-07 0.451D-02 Coeff:-0.162D-01 0.341D-01-0.434D-01 0.661D-01-0.825D-01-0.643D-01 Coeff: 0.647D+00-0.155D+01 RMSDP=2.23D-08 MaxDP=5.10D-07 Cycle 15 Pass 1 IDiag 1: E=-0.869619645791134D+02 Delta-E= -0.000000000002 DIIS: error= 6.96D-08 at cycle 15. Coeff: 0.571D-07-0.887D-06-0.643D-05 0.218D-04 0.106D-04-0.730D-03 Coeff: 0.272D-02-0.607D-02 0.822D-02-0.147D-01 0.230D-01 0.564D-02 Coeff:-0.168D+00 0.595D+00-0.145D+01 RMSDP=4.59D-09 MaxDP=1.07D-07 SCF Done: E(UHF) = -76.5056238766 A.U. after 15 cycles Convg = 0.4588D-08 -V/T = 2.0038 S**2 = 0.8042 KE= 7.621390408812D+01 PE=-2.024169766514D+02 EE= 3.924110798418D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.8042, after 0.7502 Leave Link 502 at Fri Feb 3 13:04:02 2006, MaxMem= 30000000 cpu: 3.1 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:04:03 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 0 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 220120 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 26386120 MDV= 29886120 MDiskM= 1742 NBas2p= 3387 Disk-based method using ON**2 memory for 5 occupieds at a time. Estimated scratch disk usage= 30884056 words. IMap= 1 2 3 4 5 6 Actual scratch disk usage= 32143788 words. JobTyp=2 Pass 1: I= 2 to 6. (rs|ai) integrals will be sorted in core. IMap= 1 2 3 4 5 Actual scratch disk usage= 32143788 words. JobTyp=3 Pass 1: I= 2 to 5. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8480253761D-02 E2= -0.3441729406D-01 alpha-beta T2 = 0.5224372726D-01 E2= -0.2048714899D+00 beta-beta T2 = 0.8873481786D-02 E2= -0.3082839149D-01 The integrals were generated 2 times. (S**2,0)= 0.80424D+00 (S**2,1)= 0.77732D+00 E(PUHF)= -0.76513849063D+02 E(PMP2)= -0.76781928691D+02 ANorm= 0.1034213451D+01 E2 = -0.2701171755D+00 EUMP2 = -0.76775741052058D+02 Leave Link 906 at Fri Feb 3 13:07:02 2006, MaxMem= 30000000 cpu: 179.6 (Enter /u1/pgm/g98/l1101.exe) Not using compressed storage. Will process 4 atoms per pass. Leave Link 1101 at Fri Feb 3 13:07:03 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l1102.exe) Use density number 0. Leave Link 1102 at Fri Feb 3 13:07:03 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l1110.exe) Forming Gx(P) for the SCF density. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 30000000. G2DrvN: will do 4 atoms at a time, making 1 passes doing MaxLOS=3. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir used for L=0 through L=3. Leave Link 1110 at Fri Feb 3 13:07:12 2006, MaxMem= 30000000 cpu: 8.9 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651183. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 12 vectors were produced by pass 6. 5 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.73D-15 Conv= 1.00D-12. Inverted reduced A of dimension 92 with in-core refinement. Saving first derivative matrices. Leave Link 1002 at Fri Feb 3 13:07:24 2006, MaxMem= 30000000 cpu: 11.7 (Enter /u1/pgm/g98/l811.exe) Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1. MDV= 30000000. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 1 NFV= 0. Reordered first order wavefunction length = 773365 In DefCFB: NBatch= 1, ICI= 6, ICA= 67, LFMax= 23 Large arrays: LIAPS= 16842240, LIARS= 15758400 words. In StABat: MaxSiz= 35 MinSiz= 15 NAtomB= 3 In DefCFB: NBatch= 1, ICI= 6, ICA= 67, LFMax= 23 Large arrays: LIAPS= 16842240, LIARS= 15758400 words. In StABat: MaxSiz= 35 MinSiz= 15 NAtomB= 3 Leave Link 811 at Fri Feb 3 13:08:21 2006, MaxMem= 30000000 cpu: 56.5 (Enter /u1/pgm/g98/l804.exe) Frozen-core window: NFC= 1 NFV= 0. Open-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 19464864. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Compute canonical integrals, LenV= 19464864. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8480253761D-02 E2= -0.3441729406D-01 alpha-beta T2 = 0.5224372726D-01 E2= -0.2048714899D+00 beta-beta T2 = 0.8873481786D-02 E2= -0.3082839149D-01 ANorm= 0.1462598689D+01 E2= -0.2701171755D+00 EUMP2= -0.76775741052058D+02 (S**2,0)= 0.80424D+00 (S**2,1)= 0.77732D+00 E(PUHF)= -0.76513849063D+02 E(PMP2)= -0.76781928691D+02 Leave Link 804 at Fri Feb 3 13:08:29 2006, MaxMem= 30000000 cpu: 8.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:08:32 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l1102.exe) Use density number 2. Leave Link 1102 at Fri Feb 3 13:08:32 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l1110.exe) Forming Gx(P) for generalized density number 2. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 30000000. G2DrvN: will do 4 atoms at a time, making 1 passes doing MaxLOS=3. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir used for L=0 through L=3. Leave Link 1110 at Fri Feb 3 13:08:41 2006, MaxMem= 30000000 cpu: 8.9 (Enter /u1/pgm/g98/l1112.exe) MP22nd: MDV= 30000000 This link is doing 15 degrees of freedom Using ON3 I/O method in MakUI. Frozen-core window: NFC= 1 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 6 Force3=T. R2 and R3 integrals will be kept in memory, NReq= 11640840. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PRISM was handed 19463749 working-precision words and 406 shell-pairs DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Symmetry is being used. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 15 IRICut= 15 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. PRISM was handed 29760310 working-precision words and 406 shell-pairs PrmRaf was handed 29751796 working-precision words and 406 shell-pairs Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Final Forces in DoMP2G: I= 1 X= 1.284326162054D-02 Y= 8.957795499541D-02 Z= 9.847621137075D-32 I= 2 X= 3.464403000908D-02 Y= 1.229313454916D-02 Z= -6.100240680421D-32 I= 3 X= -4.846607778996D-02 Y= -1.063136219564D-01 Z= -4.231632522891D-32 I= 4 X= 9.787861603336D-04 Y= 4.442532411779D-03 Z= 4.842520662371D-33 Discarding MO integrals. Leave Link 1112 at Fri Feb 3 13:09:03 2006, MaxMem= 30000000 cpu: 21.6 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 2-A'. Alpha occ. eigenvalues -- -20.58676 -1.32698 -0.70352 -0.60231 -0.51218 Alpha occ. eigenvalues -- -0.50224 Alpha virt. eigenvalues -- 0.15540 0.23184 0.33623 0.51076 0.54163 Alpha virt. eigenvalues -- 0.62765 0.64289 0.74898 0.80094 0.82488 Alpha virt. eigenvalues -- 0.87662 0.90057 1.06557 1.06976 1.22340 Alpha virt. eigenvalues -- 1.32134 1.50744 1.90830 1.95470 2.04565 Alpha virt. eigenvalues -- 2.12281 2.19922 2.35722 2.55589 2.71702 Alpha virt. eigenvalues -- 2.84425 3.21027 3.26075 3.27802 3.28908 Alpha virt. eigenvalues -- 3.43299 3.53176 3.60708 3.61589 3.66828 Alpha virt. eigenvalues -- 3.75606 3.82830 3.87628 3.92532 3.97166 Alpha virt. eigenvalues -- 4.04783 4.07697 4.09386 4.17077 4.40497 Alpha virt. eigenvalues -- 4.40593 4.43680 4.55624 4.66691 4.90231 Alpha virt. eigenvalues -- 5.18811 5.49870 5.80451 5.86588 6.10101 Alpha virt. eigenvalues -- 6.35486 6.80398 6.90905 6.96447 6.97887 Alpha virt. eigenvalues -- 7.11116 7.12875 7.38227 7.57006 7.77879 Alpha virt. eigenvalues -- 11.38467 Beta occ. eigenvalues -- -20.56895 -1.26489 -0.64979 -0.51080 -0.49242 Beta virt. eigenvalues -- 0.01404 0.16638 0.26957 0.38742 0.53515 Beta virt. eigenvalues -- 0.58058 0.66928 0.68222 0.77805 0.81263 Beta virt. eigenvalues -- 0.85248 0.89860 0.90929 1.07812 1.11523 Beta virt. eigenvalues -- 1.22697 1.34344 1.51908 1.94040 1.97827 Beta virt. eigenvalues -- 2.05300 2.14870 2.20741 2.39528 2.59869 Beta virt. eigenvalues -- 2.75529 2.84077 3.23010 3.28486 3.30602 Beta virt. eigenvalues -- 3.32104 3.44700 3.54284 3.62501 3.63372 Beta virt. eigenvalues -- 3.70257 3.76643 3.85800 3.89263 3.94503 Beta virt. eigenvalues -- 4.00963 4.06595 4.07342 4.10147 4.19425 Beta virt. eigenvalues -- 4.41416 4.41674 4.46282 4.57997 4.67696 Beta virt. eigenvalues -- 4.91334 5.20015 5.51802 5.82280 5.88579 Beta virt. eigenvalues -- 6.11968 6.37811 6.81175 6.92769 6.99298 Beta virt. eigenvalues -- 7.00081 7.14093 7.14213 7.40038 7.59158 Beta virt. eigenvalues -- 7.80200 11.39910 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.941449 0.321005 0.246979 -0.030595 2 H 0.321005 0.445174 -0.027586 0.004306 3 H 0.246979 -0.027586 0.469263 0.089982 4 H -0.030595 0.004306 0.089982 0.935931 Total atomic charges: 1 1 O -0.478838 2 H 0.257101 3 H 0.221362 4 H 0.000375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 O 0.449892 -0.003608 0.000630 -0.039141 2 H -0.003608 -0.016961 0.003033 0.002483 3 H 0.000630 0.003033 -0.257272 0.004845 4 H -0.039141 0.002483 0.004845 0.887860 Total atomic spin densities: 1 1 O 0.407772 2 H -0.015053 3 H -0.248764 4 H 0.856046 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) -0.00347 2.10143 0.74984 0.70096 2 H -0.00947 -42.34620 -15.11018 -14.12517 3 H -0.08427 -376.65500 -134.39991 -125.63858 4 H 0.26565 1187.39460 423.69204 396.07221 Electronic spatial extent (au): = 41.0744 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.15516387 Y= -1.55320867 Z= 0.00000000 Tot= 1.93568095 Quadrupole moment (Debye-Ang): XX= -5.83557304 YY= -6.65911221 ZZ= -8.78708387 XY= 1.41803337 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 3.49544376 YYY= 0.44083978 ZZZ= 0.00000000 XYY= -0.13970218 XXY= 1.38162947 XXZ= 0.00000000 XZZ= 0.48676791 YZZ= 0.90060909 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -9.78777334 YYYY= -35.57330518 ZZZZ= -7.34555449 XXXY= -4.41991233 XXXZ= 0.00000000 YYYX= -3.33674057 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -8.27031983 XXZZ= -3.31988980 YYZZ= -8.27212526 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -1.77939533 N-N= 1.045634070251D+01 E-N=-2.024169770907D+02 KE= 7.621390408812D+01 Symmetry A' KE= 3.659419741055D+01 Symmetry A" KE= 2.315428056287D+00 Exact polarizability: 11.559 3.809 19.306 0.000 0.000 7.203 Approx polarizability: 9.173 2.456 14.687 0.000 0.000 5.679 Leave Link 601 at Fri Feb 3 13:09:03 2006, MaxMem= 30000000 cpu: 0.5 (Enter /u1/pgm/g98/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:09:05 2006, MaxMem= 30000000 cpu: 1.1 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:09:05 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:09:22 2006, MaxMem= 30000000 cpu: 17.2 (Enter /u1/pgm/g98/l716.exe) Dipole = 3.41443829D-01-8.22724407D-01-1.72767168D-32 Polarizability= 1.15590537D+01 3.80942852D+00 1.93060348D+01 -8.55814220D-33 3.27160054D-31 7.20269525D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.089689302 0.000000000 -0.012041120 2 1 0.012602669 0.000000000 -0.034532632 3 1 -0.106743085 0.000000000 0.047512743 4 1 0.004451114 0.000000000 -0.000938991 ------------------------------------------------------------------- Cartesian Forces: Max 0.106743085 RMS 0.043981748 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.212879D+00 2 0.000000D+00 0.530740D-01 3 -0.347756D-02 0.000000D+00 0.484139D+00 4 -0.568148D-01 0.000000D+00 -0.259456D-01 0.521656D-01 5 0.000000D+00 -0.101923D-01 0.000000D+00 0.000000D+00 0.159937D-01 6 0.718602D-02 0.000000D+00 -0.407883D+00 -0.241745D-02 0.000000D+00 7 -0.109592D+00 0.000000D+00 0.121493D-01 0.634992D-02 0.000000D+00 8 0.000000D+00 -0.438883D-01 0.000000D+00 0.000000D+00 -0.572828D-02 9 -0.127502D-01 0.000000D+00 -0.748858D-01 0.281831D-01 0.000000D+00 10 -0.464730D-01 0.000000D+00 0.172739D-01 -0.170068D-02 0.000000D+00 11 0.000000D+00 0.100658D-02 0.000000D+00 0.000000D+00 -0.731096D-04 12 0.904179D-02 0.000000D+00 -0.136988D-02 0.179982D-03 0.000000D+00 6 7 8 9 10 6 0.414173D+00 7 -0.736707D-02 0.509793D-01 8 0.000000D+00 0.000000D+00 0.494564D-01 9 -0.580509D-02 0.637775D-02 0.000000D+00 0.779580D-01 10 0.259851D-02 0.522624D-01 0.000000D+00 -0.218106D-01 -0.408869D-02 11 0.000000D+00 0.000000D+00 0.160247D-03 0.000000D+00 0.000000D+00 12 -0.484818D-03 -0.111599D-01 0.000000D+00 0.273293D-02 0.193817D-02 11 12 11 -0.109372D-02 12 0.000000D+00 -0.878233D-03 Force constants in internal coordinates: 1 2 3 4 5 1 0.414173D+00 2 -0.246100D-02 0.159294D+00 3 0.264237D-02 0.528370D-01 -0.460906D-02 4 0.171710D-01 0.914288D-02 0.322744D-02 0.121030D+00 5 0.164072D-03 0.242823D-02 -0.328623D-02 -0.378417D-03 0.846218D-02 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 6 0.181718D-02 Leave Link 716 at Fri Feb 3 13:09:22 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.111881889 RMS 0.048816250 Search for a saddle point. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41417 R2 -0.00246 0.15929 R3 0.00264 0.05284 -0.00461 A1 0.01717 0.00914 0.00323 0.12103 A2 0.00016 0.00243 -0.00329 -0.00038 0.00846 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.02070 0.00182 0.00895 0.11835 0.17654 Eigenvalues --- 0.41520 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 -0.00733 -0.28086 0.95080 -0.00230 0.13056 A3 1 0.00000 RFO step: Lambda0=2.722356284D-02 Lambda=-5.38267683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.11494568 RMS(Int)= 0.03479338 Iteration 2 RMS(Cart)= 0.02900265 RMS(Int)= 0.00001760 Iteration 3 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 -0.03453 0.00000 -0.02200 -0.02200 1.86773 R2 2.26767 -0.11188 0.00000 -0.07749 -0.07749 2.19018 R3 2.26767 0.00454 0.00000 -0.28217 -0.28217 1.98550 A1 1.90241 -0.02382 0.00000 -0.03416 -0.03416 1.86825 A2 2.96706 0.00052 0.00000 -0.05219 -0.05219 2.91487 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.111882 0.000450 NO RMS Force 0.048816 0.000300 NO Maximum Displacement 0.250285 0.001800 NO RMS Displacement 0.139565 0.001200 NO Predicted change in Energy=-1.673710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:09:22 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.267979 0.000000 -0.026838 2 1 0 -0.235406 0.000000 0.960984 3 1 0 0.828324 0.000000 -0.402859 4 1 0 1.873360 0.000000 -0.511614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988358 0.000000 3 H 1.158996 1.729620 0.000000 4 H 2.195528 2.572050 1.050681 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.297516 0.000000 2 1 0 0.985813 0.226627 0.000000 3 1 0 -0.418289 -0.783365 0.000000 4 1 0 -0.567524 -1.823394 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 573.5779394 87.9955982 76.2913433 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:09:22 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 10.8794862026 Hartrees. Leave Link 301 at Fri Feb 3 13:09:22 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:09:23 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:09:23 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') of initial guess= 0.7945 Leave Link 401 at Fri Feb 3 13:09:23 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.873900263650009D+02 DIIS: error= 1.75D-02 at cycle 1. T= 1173. Gap= 0.659 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1173. Gap= 0.518 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.20D-04 MaxDP=7.67D-03 Cycle 2 Pass 1 IDiag 1: E=-0.873920682173089D+02 Delta-E= -0.002041852308 DIIS: error= 3.25D-03 at cycle 2. Coeff: 0.157D+00-0.116D+01 T= 983. Gap= 0.654 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 983. Gap= 0.518 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.79D-04 MaxDP=3.78D-03 Cycle 3 Pass 1 IDiag 1: E=-0.873923251661634D+02 Delta-E= -0.000256948854 DIIS: error= 1.97D-03 at cycle 3. Coeff: 0.121D-01 0.114D+00-0.113D+01 T= 671. Gap= 0.654 NK=4 IS= 2 IE= 11 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 671. Gap= 0.519 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=8.27D-05 MaxDP=2.27D-03 Cycle 4 Pass 1 IDiag 1: E=-0.873923972079948D+02 Delta-E= -0.000072041831 DIIS: error= 1.26D-03 at cycle 4. Coeff:-0.417D-01 0.296D+00-0.136D-01-0.124D+01 RMSDP=6.86D-05 MaxDP=1.96D-03 Cycle 5 Pass 1 IDiag 1: E=-0.873924397552049D+02 Delta-E= -0.000042547210 DIIS: error= 8.10D-04 at cycle 5. Coeff:-0.100D-02-0.820D-01 0.456D+00-0.187D-01-0.135D+01 RMSDP=5.41D-05 MaxDP=1.44D-03 Cycle 6 Pass 1 IDiag 1: E=-0.873924601977834D+02 Delta-E= -0.000020442578 DIIS: error= 5.12D-04 at cycle 6. Coeff: 0.121D-01-0.668D-01-0.141D+00 0.335D+00 0.733D+00-0.187D+01 RMSDP=4.40D-05 MaxDP=9.93D-04 Cycle 7 Pass 1 IDiag 1: E=-0.873924687112102D+02 Delta-E= -0.000008513427 DIIS: error= 1.73D-04 at cycle 7. Coeff:-0.982D-02 0.719D-01-0.478D-02-0.293D+00-0.834D-01 0.121D+01 Coeff:-0.189D+01 RMSDP=1.94D-05 MaxDP=4.50D-04 Cycle 8 Pass 1 IDiag 1: E=-0.873924701703182D+02 Delta-E= -0.000001459108 DIIS: error= 7.32D-05 at cycle 8. Coeff: 0.407D-02-0.321D-01 0.137D-01 0.125D+00 0.411D-01-0.638D+00 Coeff: 0.131D+01-0.183D+01 RMSDP=6.58D-06 MaxDP=1.47D-04 Cycle 9 Pass 1 IDiag 1: E=-0.873924703499040D+02 Delta-E= -0.000000179586 DIIS: error= 2.65D-05 at cycle 9. Coeff: 0.157D-03-0.170D-03-0.804D-02 0.594D-02 0.119D-01 0.125D-01 Coeff:-0.169D+00 0.751D+00-0.160D+01 RMSDP=2.31D-06 MaxDP=4.75D-05 Cycle 10 Pass 1 IDiag 1: E=-0.873924703709742D+02 Delta-E= -0.000000021070 DIIS: error= 3.96D-06 at cycle 10. Coeff:-0.333D-03 0.243D-02 0.575D-03-0.988D-02-0.347D-02 0.365D-01 Coeff:-0.510D-01-0.427D-01 0.425D+00-0.136D+01 RMSDP=5.12D-07 MaxDP=1.18D-05 Cycle 11 Pass 1 IDiag 1: E=-0.873924703718384D+02 Delta-E= -0.000000000864 DIIS: error= 1.29D-06 at cycle 11. Coeff: 0.117D-03-0.912D-03 0.295D-03 0.334D-02 0.199D-02-0.185D-01 Coeff: 0.390D-01-0.568D-01 0.872D-02 0.354D+00-0.133D+01 RMSDP=9.97D-08 MaxDP=1.54D-06 Cycle 12 Pass 1 IDiag 1: E=-0.873924703718702D+02 Delta-E= -0.000000000032 DIIS: error= 3.67D-07 at cycle 12. Coeff:-0.284D-04 0.226D-03-0.109D-03-0.773D-03-0.825D-03 0.552D-02 Coeff:-0.124D-01 0.232D-01-0.223D-01-0.705D-01 0.501D+00-0.142D+01 RMSDP=1.80D-08 MaxDP=3.85D-07 Cycle 13 Pass 1 IDiag 1: E=-0.873924703718722D+02 Delta-E= -0.000000000002 DIIS: error= 1.76D-07 at cycle 13. Coeff: 0.138D-04-0.111D-03 0.710D-04 0.336D-03 0.561D-03-0.302D-02 Coeff: 0.709D-02-0.149D-01 0.183D-01 0.313D-01-0.330D+00 0.139D+01 Coeff:-0.210D+01 RMSDP=1.17D-08 MaxDP=2.84D-07 Cycle 14 Pass 1 IDiag 1: E=-0.873924703718728D+02 Delta-E= -0.000000000001 DIIS: error= 5.68D-08 at cycle 14. Coeff:-0.445D-05 0.356D-04-0.234D-04-0.999D-04-0.254D-03 0.110D-02 Coeff:-0.255D-02 0.558D-02-0.763D-02-0.748D-02 0.118D+00-0.583D+00 Coeff: 0.118D+01-0.170D+01 RMSDP=4.16D-09 MaxDP=9.49D-08 SCF Done: E(UHF) = -76.5129841693 A.U. after 14 cycles Convg = 0.4164D-08 -V/T = 2.0024 S**2 = 0.7968 KE= 7.632933929933D+01 PE=-2.032714068504D+02 EE= 3.954959717920D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7968, after 0.7502 Leave Link 502 at Fri Feb 3 13:09:26 2006, MaxMem= 30000000 cpu: 2.9 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:09:26 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8335181526D-02 E2= -0.3459877442D-01 alpha-beta T2 = 0.5122315033D-01 E2= -0.2047062843D+00 beta-beta T2 = 0.8699815877D-02 E2= -0.3024120570D-01 The integrals were generated 2 times. (S**2,0)= 0.79682D+00 (S**2,1)= 0.76971D+00 E(PUHF)= -0.76521831792D+02 E(PMP2)= -0.76788822318D+02 ANorm= 0.1033565744D+01 E2 = -0.2695462644D+00 EUMP2 = -0.76782530433699D+02 Leave Link 906 at Fri Feb 3 13:09:41 2006, MaxMem= 30000000 cpu: 14.8 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:09:44 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:09:45 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:09:45 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:09:49 2006, MaxMem= 30000000 cpu: 3.8 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 3.64466723D-01-7.24602296D-01 4.66849253D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.063988567 0.000000000 -0.009581286 2 1 0.008703641 0.000000000 -0.024065459 3 1 -0.084085002 0.000000000 0.034996674 4 1 0.011392795 0.000000000 -0.001349929 ------------------------------------------------------------------- Cartesian Forces: Max 0.084085002 RMS 0.033251454 Leave Link 716 at Fri Feb 3 13:09:49 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079676338 RMS 0.035021700 Search for a saddle point. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 1 2 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41434 R2 -0.00104 0.17072 R3 0.00402 0.06558 0.00643 A1 0.01718 0.00947 0.00308 0.12095 A2 0.00022 0.00327 -0.00311 -0.00048 0.00834 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.01721 0.00182 0.00895 0.11865 0.19502 Eigenvalues --- 0.41538 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 -0.00969 -0.32808 0.93173 0.00348 0.15536 A3 1 0.00000 RFO step: Lambda0=2.942865797D-02 Lambda=-2.63254987D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.10478880 RMS(Int)= 0.03688891 Iteration 2 RMS(Cart)= 0.03016262 RMS(Int)= 0.00003983 Iteration 3 RMS(Cart)= 0.00005000 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86773 -0.02377 0.00000 -0.01429 -0.01429 1.85343 R2 2.19018 -0.07968 0.00000 -0.01614 -0.01614 2.17405 R3 1.98550 0.01147 0.00000 -0.28366 -0.28366 1.70184 A1 1.86825 -0.01773 0.00000 -0.03336 -0.03336 1.83489 A2 2.91487 0.00032 0.00000 -0.08922 -0.08922 2.82565 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.079676 0.000450 NO RMS Force 0.035022 0.000300 NO Maximum Displacement 0.233330 0.001800 NO RMS Displacement 0.128681 0.001200 NO Predicted change in Energy=-7.074793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:09:49 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.265563 0.000000 -0.029431 2 1 0 -0.194164 0.000000 0.948761 3 1 0 0.820198 0.000000 -0.409787 4 1 0 1.720574 0.000000 -0.428710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.980794 0.000000 3 H 1.150455 1.695460 0.000000 4 H 2.025874 2.358739 0.900575 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.286324 0.000000 2 1 0 0.971745 0.153399 0.000000 3 1 0 -0.448049 -0.773299 0.000000 4 1 0 -0.523696 -1.670691 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 562.9238701 100.8315561 85.5141631 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:09:49 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 11.2098274979 Hartrees. Leave Link 301 at Fri Feb 3 13:09:49 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:09:50 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:09:50 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') of initial guess= 0.7878 Leave Link 401 at Fri Feb 3 13:09:50 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.877177312939762D+02 DIIS: error= 2.48D-02 at cycle 1. T= 1382. Gap= 0.652 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1382. Gap= 0.531 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.28D-04 MaxDP=1.06D-02 Cycle 2 Pass 1 IDiag 1: E=-0.877209780485294D+02 Delta-E= -0.003246754553 DIIS: error= 5.05D-03 at cycle 2. Coeff: 0.163D+00-0.116D+01 T= 1197. Gap= 0.647 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1197. Gap= 0.540 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.67D-04 MaxDP=5.87D-03 Cycle 3 Pass 1 IDiag 1: E=-0.877216841865785D+02 Delta-E= -0.000706138049 DIIS: error= 3.72D-03 at cycle 3. Coeff: 0.150D-01 0.141D+00-0.116D+01 T= 905. Gap= 0.646 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 905. Gap= 0.539 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.57D-04 MaxDP=4.08D-03 Cycle 4 Pass 1 IDiag 1: E=-0.877219860215440D+02 Delta-E= -0.000301834965 DIIS: error= 2.91D-03 at cycle 4. Coeff:-0.993D-01 0.701D+00-0.256D+00-0.135D+01 T= 271. Gap= 0.645 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 271. Gap= 0.543 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.04D-04 MaxDP=5.70D-03 Cycle 5 Pass 1 IDiag 1: E=-0.877222260575482D+02 Delta-E= -0.000240036004 DIIS: error= 1.32D-03 at cycle 5. Coeff: 0.218D-01-0.254D+00 0.239D+00 0.767D+00-0.177D+01 T= 40. Gap= 0.642 NK=4 IS= 2 IE= 11 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 40. Gap= 0.546 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.23D-04 MaxDP=3.35D-03 Cycle 6 Pass 1 IDiag 1: E=-0.877222953378320D+02 Delta-E= -0.000069280284 DIIS: error= 4.75D-04 at cycle 6. Coeff: 0.618D-02-0.190D-01-0.812D-01 0.264D-01 0.566D+00-0.150D+01 RMSDP=4.33D-05 MaxDP=9.60D-04 Cycle 7 Pass 1 IDiag 1: E=-0.877223064725556D+02 Delta-E= -0.000011134724 DIIS: error= 2.97D-04 at cycle 7. Coeff:-0.121D-01 0.947D-01-0.496D-01-0.212D+00 0.195D+00 0.812D+00 Coeff:-0.183D+01 RMSDP=2.80D-05 MaxDP=6.94D-04 Cycle 8 Pass 1 IDiag 1: E=-0.877223094678109D+02 Delta-E= -0.000002995255 DIIS: error= 1.12D-04 at cycle 8. Coeff: 0.465D-02-0.397D-01 0.236D-01 0.112D+00-0.156D+00-0.341D+00 Coeff: 0.117D+01-0.178D+01 RMSDP=8.78D-06 MaxDP=1.77D-04 Cycle 9 Pass 1 IDiag 1: E=-0.877223097826304D+02 Delta-E= -0.000000314820 DIIS: error= 3.19D-05 at cycle 9. Coeff:-0.571D-03 0.586D-02-0.294D-02-0.279D-01 0.526D-01 0.331D-01 Coeff:-0.268D+00 0.796D+00-0.159D+01 RMSDP=2.76D-06 MaxDP=6.86D-05 Cycle 10 Pass 1 IDiag 1: E=-0.877223098078892D+02 Delta-E= -0.000000025259 DIIS: error= 3.31D-06 at cycle 10. Coeff:-0.680D-04 0.346D-03-0.603D-03 0.318D-02-0.724D-02 0.198D-02 Coeff: 0.306D-01-0.152D+00 0.483D+00-0.136D+01 RMSDP=6.35D-07 MaxDP=2.02D-05 Cycle 11 Pass 1 IDiag 1: E=-0.877223098085583D+02 Delta-E= -0.000000000669 DIIS: error= 7.61D-07 at cycle 11. Coeff: 0.497D-04-0.432D-03 0.272D-03 0.125D-02-0.203D-02-0.293D-02 Coeff: 0.126D-01-0.225D-01 0.109D-01 0.221D+00-0.122D+01 RMSDP=7.90D-08 MaxDP=1.93D-06 Cycle 12 Pass 1 IDiag 1: E=-0.877223098085750D+02 Delta-E= -0.000000000017 DIIS: error= 1.99D-07 at cycle 12. Coeff:-0.111D-04 0.105D-03-0.182D-04-0.509D-03 0.771D-03 0.978D-03 Coeff:-0.510D-02 0.132D-01-0.258D-01 0.860D-02 0.297D+00-0.129D+01 RMSDP=1.48D-08 MaxDP=6.31D-07 Cycle 13 Pass 1 IDiag 1: E=-0.877223098085760D+02 Delta-E= -0.000000000001 DIIS: error= 9.51D-08 at cycle 13. Coeff: 0.249D-05-0.261D-04-0.142D-04 0.209D-03-0.298D-03-0.317D-03 Coeff: 0.196D-02-0.584D-02 0.136D-01-0.214D-01-0.787D-01 0.707D+00 Coeff:-0.162D+01 RMSDP=6.31D-09 MaxDP=2.31D-07 SCF Done: E(UHF) = -76.5124823107 A.U. after 13 cycles Convg = 0.6312D-08 -V/T = 2.0006 S**2 = 0.7914 KE= 7.646516885690D+01 PE=-2.039165825642D+02 EE= 3.972910389870D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7914, after 0.7502 Leave Link 502 at Fri Feb 3 13:09:53 2006, MaxMem= 30000000 cpu: 2.8 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:09:53 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8172155935D-02 E2= -0.3481314834D-01 alpha-beta T2 = 0.5009507583D-01 E2= -0.2035593457D+00 beta-beta T2 = 0.8218183522D-02 E2= -0.2846210215D-01 The integrals were generated 2 times. (S**2,0)= 0.79140D+00 (S**2,1)= 0.76456D+00 E(PUHF)= -0.76521968342D+02 E(PMP2)= -0.76785737838D+02 ANorm= 0.1032707807D+01 E2 = -0.2668345962D+00 EUMP2 = -0.76779316906838D+02 Leave Link 906 at Fri Feb 3 13:10:08 2006, MaxMem= 30000000 cpu: 14.8 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:10:11 2006, MaxMem= 30000000 cpu: 2.8 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:10:12 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:10:12 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:10:16 2006, MaxMem= 30000000 cpu: 3.9 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 3.97327029D-01-6.08941823D-01 6.23886667D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.031823172 0.000000000 -0.003952497 2 1 0.005764096 0.000000000 -0.015880507 3 1 -0.064666737 0.000000000 0.020918648 4 1 0.027079469 0.000000000 -0.001085644 ------------------------------------------------------------------- Cartesian Forces: Max 0.064666737 RMS 0.023571884 Leave Link 716 at Fri Feb 3 13:10:16 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042030657 RMS 0.021996505 Search for a saddle point. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 1 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41446 R2 0.00176 0.20486 R3 0.00632 0.11595 0.04820 A1 0.01712 0.01170 0.00207 0.12053 A2 0.00034 0.01159 -0.00086 -0.00125 0.00727 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.01532 0.00182 0.00863 0.11886 0.26746 Eigenvalues --- 0.41568 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 -0.01198 -0.46063 0.84472 0.03078 0.27051 A3 1 0.00000 RFO step: Lambda0=3.530569752D-02 Lambda=-9.55420216D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.11359952 RMS(Int)= 0.01105767 Iteration 2 RMS(Cart)= 0.01074844 RMS(Int)= 0.00006967 Iteration 3 RMS(Cart)= 0.00006083 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85343 -0.01542 0.00000 -0.00644 -0.00644 1.84699 R2 2.17405 -0.04203 0.00000 0.07595 0.07595 2.25000 R3 1.70184 0.02710 0.00000 -0.17714 -0.17714 1.52470 A1 1.83489 -0.01280 0.00000 -0.03707 -0.03707 1.79782 A2 2.82565 0.00088 0.00000 -0.22680 -0.22680 2.59885 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.042031 0.000450 NO RMS Force 0.021997 0.000300 NO Maximum Displacement 0.164682 0.001800 NO RMS Displacement 0.122264 0.001200 NO Predicted change in Energy= 1.878667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:10:16 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.289003 0.000000 -0.022663 2 1 0 -0.141164 0.000000 0.943477 3 1 0 0.817210 0.000000 -0.463044 4 1 0 1.613237 0.000000 -0.331416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.977386 0.000000 3 H 1.190647 1.701993 0.000000 4 H 1.927134 2.168703 0.806837 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.287613 0.000000 2 1 0 0.953725 0.073852 0.000000 3 1 0 -0.515221 -0.785788 0.000000 4 1 0 -0.438504 -1.588969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 531.2033652 108.7198795 90.2488952 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:10:16 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 11.2944574862 Hartrees. Leave Link 301 at Fri Feb 3 13:10:16 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:10:17 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:10:17 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') of initial guess= 0.7867 Leave Link 401 at Fri Feb 3 13:10:17 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.877985817362434D+02 DIIS: error= 2.06D-02 at cycle 1. T= 1272. Gap= 0.646 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1272. Gap= 0.555 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.86D-04 MaxDP=9.97D-03 Cycle 2 Pass 1 IDiag 1: E=-0.878023208148670D+02 Delta-E= -0.003739078624 DIIS: error= 6.04D-03 at cycle 2. Coeff: 0.145D+00-0.115D+01 T= 1110. Gap= 0.643 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1110. Gap= 0.566 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.07D-04 MaxDP=6.58D-03 Cycle 3 Pass 1 IDiag 1: E=-0.878033386890204D+02 Delta-E= -0.001017874153 DIIS: error= 4.50D-03 at cycle 3. Coeff: 0.746D-01-0.873D-01-0.987D+00 T= 860. Gap= 0.640 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 860. Gap= 0.566 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.69D-04 MaxDP=3.99D-03 Cycle 4 Pass 1 IDiag 1: E=-0.878037452217044D+02 Delta-E= -0.000406532684 DIIS: error= 2.75D-03 at cycle 4. Coeff:-0.107D+00 0.672D+00 0.137D+00-0.170D+01 T= 348. Gap= 0.638 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 348. Gap= 0.573 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.68D-04 MaxDP=7.16D-03 Cycle 5 Pass 1 IDiag 1: E=-0.878040828436359D+02 Delta-E= -0.000337621932 DIIS: error= 8.58D-04 at cycle 5. Coeff: 0.398D-01-0.318D+00 0.527D-02 0.986D+00-0.171D+01 RMSDP=9.50D-05 MaxDP=2.79D-03 Cycle 6 Pass 1 IDiag 1: E=-0.878041270705478D+02 Delta-E= -0.000044226912 DIIS: error= 4.67D-04 at cycle 6. Coeff:-0.181D-01 0.162D+00-0.444D-01-0.512D+00 0.132D+01-0.191D+01 RMSDP=3.75D-05 MaxDP=8.46D-04 Cycle 7 Pass 1 IDiag 1: E=-0.878041349056881D+02 Delta-E= -0.000007835140 DIIS: error= 2.52D-04 at cycle 7. Coeff: 0.429D-02-0.477D-01 0.155D-01 0.182D+00-0.613D+00 0.141D+01 Coeff:-0.195D+01 RMSDP=1.99D-05 MaxDP=3.49D-04 Cycle 8 Pass 1 IDiag 1: E=-0.878041365896613D+02 Delta-E= -0.000001683973 DIIS: error= 8.72D-05 at cycle 8. Coeff: 0.209D-02-0.155D-01 0.171D-02 0.370D-01-0.197D-01-0.181D+00 Coeff: 0.726D+00-0.155D+01 RMSDP=6.22D-06 MaxDP=1.02D-04 Cycle 9 Pass 1 IDiag 1: E=-0.878041367617429D+02 Delta-E= -0.000000172082 DIIS: error= 1.95D-05 at cycle 9. Coeff:-0.953D-03 0.856D-02-0.136D-02-0.282D-01 0.647D-01-0.921D-01 Coeff: 0.423D-02 0.440D+00-0.139D+01 RMSDP=1.86D-06 MaxDP=6.35D-05 Cycle 10 Pass 1 IDiag 1: E=-0.878041367720715D+02 Delta-E= -0.000000010329 DIIS: error= 3.39D-06 at cycle 10. Coeff: 0.189D-03-0.201D-02 0.409D-03 0.805D-02-0.249D-01 0.551D-01 Coeff:-0.637D-01-0.500D-01 0.577D+00-0.150D+01 RMSDP=5.66D-07 MaxDP=1.87D-05 Cycle 11 Pass 1 IDiag 1: E=-0.878041367727203D+02 Delta-E= -0.000000000649 DIIS: error= 7.84D-07 at cycle 11. Coeff:-0.686D-04 0.712D-03-0.644D-04-0.279D-02 0.801D-02-0.185D-01 Coeff: 0.252D-01-0.300D-02-0.153D+00 0.577D+00-0.143D+01 RMSDP=7.74D-08 MaxDP=2.24D-06 Cycle 12 Pass 1 IDiag 1: E=-0.878041367727509D+02 Delta-E= -0.000000000031 DIIS: error= 4.64D-07 at cycle 12. Coeff:-0.232D-05 0.205D-04-0.259D-04-0.448D-04 0.201D-03 0.192D-03 Coeff:-0.172D-02 0.663D-02-0.102D-01-0.301D-01 0.416D+00-0.138D+01 RMSDP=2.57D-08 MaxDP=7.60D-07 Cycle 13 Pass 1 IDiag 1: E=-0.878041367727549D+02 Delta-E= -0.000000000004 DIIS: error= 2.18D-07 at cycle 13. Coeff: 0.881D-05-0.948D-04 0.168D-04 0.379D-03-0.118D-02 0.258D-02 Coeff:-0.325D-02-0.903D-03 0.228D-01-0.704D-01 0.649D-01 0.520D+00 Coeff:-0.154D+01 RMSDP=1.24D-08 MaxDP=3.26D-07 Cycle 14 Pass 1 IDiag 1: E=-0.878041367727558D+02 Delta-E= -0.000000000001 DIIS: error= 7.54D-08 at cycle 14. Coeff:-0.345D-05 0.417D-04-0.500D-05-0.191D-03 0.651D-03-0.163D-02 Coeff: 0.241D-02-0.514D-03-0.133D-01 0.527D-01-0.115D+00-0.148D+00 Coeff: 0.109D+01-0.186D+01 RMSDP=6.08D-09 MaxDP=1.41D-07 SCF Done: E(UHF) = -76.5096792865 A.U. after 14 cycles Convg = 0.6080D-08 -V/T = 1.9992 S**2 = 0.7837 KE= 7.656725701000D+01 PE=-2.040861166484D+02 EE= 3.971472286567D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7837, after 0.7503 Leave Link 502 at Fri Feb 3 13:10:20 2006, MaxMem= 30000000 cpu: 2.9 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:10:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8039302194D-02 E2= -0.3488635681D-01 alpha-beta T2 = 0.4876802473D-01 E2= -0.2009726011D+00 beta-beta T2 = 0.7445401739D-02 E2= -0.2588310341D-01 The integrals were generated 2 times. (S**2,0)= 0.78374D+00 (S**2,1)= 0.76082D+00 E(PUHF)= -0.76518353933D+02 E(PMP2)= -0.76777163740D+02 ANorm= 0.1031626254D+01 E2 = -0.2617420613D+00 EUMP2 = -0.76771421347811D+02 Leave Link 906 at Fri Feb 3 13:10:35 2006, MaxMem= 30000000 cpu: 14.7 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:10:38 2006, MaxMem= 30000000 cpu: 2.8 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:10:39 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:10:39 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:10:43 2006, MaxMem= 30000000 cpu: 3.9 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 4.31557015D-01-4.90408380D-01-1.22530439D-31 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005265244 0.000000000 0.001968718 2 1 0.002539711 0.000000000 -0.011196880 3 1 -0.048595689 0.000000000 0.005827381 4 1 0.040790734 0.000000000 0.003400781 ------------------------------------------------------------------- Cartesian Forces: Max 0.048595689 RMS 0.018784674 Leave Link 716 at Fri Feb 3 13:10:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040799057 RMS 0.018156935 Search for a saddle point. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 2 3 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41452 R2 0.00414 0.20189 R3 0.00827 0.17636 0.11047 A1 0.01734 0.02187 0.00970 0.12133 A2 0.00120 0.06448 0.03138 0.00161 0.01509 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.03260 0.00182 0.00676 0.11842 0.35363 Eigenvalues --- 0.41708 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 -0.00947 -0.62092 0.67689 0.04250 0.39291 A3 1 0.00000 RFO step: Lambda0=2.320635200D-02 Lambda=-1.24234943D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.08124243 RMS(Int)= 0.03219327 Iteration 2 RMS(Cart)= 0.03560174 RMS(Int)= 0.00120243 Iteration 3 RMS(Cart)= 0.00091891 RMS(Int)= 0.00000022 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84699 -0.01068 0.00000 -0.00596 -0.00596 1.84104 R2 2.25000 -0.01066 0.00000 0.11167 0.11167 2.36167 R3 1.52470 0.04080 0.00000 -0.02469 -0.02469 1.50001 A1 1.79782 -0.00777 0.00000 -0.03220 -0.03220 1.76562 A2 2.59885 0.00503 0.00000 -0.27540 -0.27540 2.32345 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.040799 0.000450 NO RMS Force 0.018157 0.000300 NO Maximum Displacement 0.162526 0.001800 NO RMS Displacement 0.112261 0.001200 NO Predicted change in Energy= 3.735418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:10:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.306514 0.000000 -0.013161 2 1 0 -0.075074 0.000000 0.933184 3 1 0 0.827008 0.000000 -0.539452 4 1 0 1.563130 0.000000 -0.242475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.974235 0.000000 3 H 1.249742 1.726965 0.000000 4 H 1.883654 2.016405 0.793770 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.294566 0.000000 2 1 0 0.931080 0.007820 0.000000 3 1 0 -0.592104 -0.806010 0.000000 4 1 0 -0.338975 -1.558337 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 497.4478920 111.5654467 91.1277188 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:10:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 11.2157824210 Hartrees. Leave Link 301 at Fri Feb 3 13:10:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:10:44 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:10:44 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') of initial guess= 0.7836 Leave Link 401 at Fri Feb 3 13:10:44 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.877230228763941D+02 DIIS: error= 1.15D-02 at cycle 1. T= 920. Gap= 0.638 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 920. Gap= 0.580 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=2.7D-13 RMSDP=3.64D-04 MaxDP=5.10D-03 Cycle 2 Pass 1 IDiag 1: E=-0.877249090855715D+02 Delta-E= -0.001886209177 DIIS: error= 4.23D-03 at cycle 2. Coeff: 0.148D+00-0.115D+01 T= 778. Gap= 0.639 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 778. Gap= 0.586 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.89D-04 MaxDP=3.69D-03 Cycle 3 Pass 1 IDiag 1: E=-0.877253395232727D+02 Delta-E= -0.000430437701 DIIS: error= 2.23D-03 at cycle 3. Coeff: 0.655D-01-0.897D-01-0.976D+00 T= 529. Gap= 0.636 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 529. Gap= 0.586 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=9.83D-05 MaxDP=2.20D-03 Cycle 4 Pass 1 IDiag 1: E=-0.877254863412525D+02 Delta-E= -0.000146817980 DIIS: error= 1.31D-03 at cycle 4. Coeff:-0.759D-01 0.518D+00 0.157D+00-0.160D+01 T= 26. Gap= 0.635 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 26. Gap= 0.589 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.39D-04 MaxDP=3.68D-03 Cycle 5 Pass 1 IDiag 1: E=-0.877255876859642D+02 Delta-E= -0.000101344712 DIIS: error= 3.68D-04 at cycle 5. Coeff: 0.649D-02-0.972D-01 0.101D+00 0.375D+00-0.139D+01 RMSDP=4.49D-05 MaxDP=1.45D-03 Cycle 6 Pass 1 IDiag 1: E=-0.877255975737735D+02 Delta-E= -0.000009887809 DIIS: error= 1.47D-04 at cycle 6. Coeff: 0.759D-02-0.432D-01-0.476D-01 0.128D+00 0.270D+00-0.131D+01 RMSDP=1.27D-05 MaxDP=4.30D-04 Cycle 7 Pass 1 IDiag 1: E=-0.877255986509602D+02 Delta-E= -0.000001077187 DIIS: error= 1.14D-04 at cycle 7. Coeff:-0.521D-02 0.363D-01 0.159D-01-0.107D+00-0.835D-01 0.109D+01 Coeff:-0.194D+01 RMSDP=7.86D-06 MaxDP=1.87D-04 Cycle 8 Pass 1 IDiag 1: E=-0.877255990415287D+02 Delta-E= -0.000000390568 DIIS: error= 6.04D-05 at cycle 8. Coeff: 0.306D-02-0.257D-01-0.124D-02 0.814D-01-0.539D-01-0.486D+00 Coeff: 0.156D+01-0.208D+01 RMSDP=4.93D-06 MaxDP=8.06D-05 Cycle 9 Pass 1 IDiag 1: E=-0.877255991445303D+02 Delta-E= -0.000000103002 DIIS: error= 1.50D-05 at cycle 9. Coeff:-0.638D-03 0.584D-02-0.329D-03-0.181D-01 0.135D-01 0.129D+00 Coeff:-0.513D+00 0.972D+00-0.159D+01 RMSDP=1.18D-06 MaxDP=1.92D-05 Cycle 10 Pass 1 IDiag 1: E=-0.877255991506481D+02 Delta-E= -0.000000006118 DIIS: error= 4.26D-06 at cycle 10. Coeff:-0.651D-04 0.301D-03 0.518D-03-0.153D-02-0.144D-02 0.928D-02 Coeff: 0.197D-01-0.129D+00 0.544D+00-0.144D+01 RMSDP=2.69D-07 MaxDP=5.30D-06 Cycle 11 Pass 1 IDiag 1: E=-0.877255991509786D+02 Delta-E= -0.000000000330 DIIS: error= 1.02D-06 at cycle 11. Coeff: 0.515D-04-0.438D-03-0.434D-04 0.153D-02-0.100D-02-0.107D-01 Coeff: 0.338D-01-0.474D-01 0.603D-02 0.328D+00-0.131D+01 RMSDP=5.30D-08 MaxDP=9.20D-07 Cycle 12 Pass 1 IDiag 1: E=-0.877255991509982D+02 Delta-E= -0.000000000020 DIIS: error= 4.31D-07 at cycle 12. Coeff:-0.296D-04 0.277D-03-0.190D-04-0.887D-03 0.741D-03 0.647D-02 Coeff:-0.256D-01 0.460D-01-0.620D-01-0.536D-01 0.788D+00-0.170D+01 RMSDP=2.84D-08 MaxDP=5.73D-07 Cycle 13 Pass 1 IDiag 1: E=-0.877255991510020D+02 Delta-E= -0.000000000004 DIIS: error= 1.82D-07 at cycle 13. Coeff: 0.135D-04-0.134D-03 0.239D-04 0.400D-03-0.399D-03-0.290D-02 Coeff: 0.128D-01-0.251D-01 0.422D-01-0.118D-01-0.350D+00 0.116D+01 Coeff:-0.183D+01 RMSDP=1.24D-08 MaxDP=3.17D-07 Cycle 14 Pass 1 IDiag 1: E=-0.877255991510026D+02 Delta-E= -0.000000000001 DIIS: error= 4.11D-08 at cycle 14. Coeff:-0.445D-05 0.475D-04-0.151D-04-0.124D-03 0.134D-03 0.105D-02 Coeff:-0.499D-02 0.105D-01-0.192D-01 0.134D-01 0.131D+00-0.552D+00 Coeff: 0.116D+01-0.174D+01 RMSDP=3.53D-09 MaxDP=7.16D-08 SCF Done: E(UHF) = -76.5098167300 A.U. after 14 cycles Convg = 0.3530D-08 -V/T = 1.9990 S**2 = 0.7798 KE= 7.658847072599D+01 PE=-2.039452775143D+02 EE= 3.963120763733D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7798, after 0.7503 Leave Link 502 at Fri Feb 3 13:10:47 2006, MaxMem= 30000000 cpu: 2.9 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:10:47 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7980799358D-02 E2= -0.3484856090D-01 alpha-beta T2 = 0.4812035424D-01 E2= -0.1989646544D+00 beta-beta T2 = 0.6963637915D-02 E2= -0.2430097495D-01 The integrals were generated 2 times. (S**2,0)= 0.77984D+00 (S**2,1)= 0.75983D+00 E(PUHF)= -0.76517624131D+02 E(PMP2)= -0.76773135039D+02 ANorm= 0.1031050334D+01 E2 = -0.2581141903D+00 EUMP2 = -0.76767930920296D+02 Leave Link 906 at Fri Feb 3 13:11:02 2006, MaxMem= 30000000 cpu: 14.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:11:04 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:11:05 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:11:05 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:11:09 2006, MaxMem= 30000000 cpu: 3.8 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 4.34587817D-01-4.41393197D-01 4.17885973D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003156663 0.000000000 0.002071977 2 1 -0.000419000 0.000000000 -0.007061030 3 1 -0.028719449 0.000000000 0.000517592 4 1 0.032295112 0.000000000 0.004471461 ------------------------------------------------------------------- Cartesian Forces: Max 0.032295112 RMS 0.012755176 Leave Link 716 at Fri Feb 3 13:11:09 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031622590 RMS 0.014123793 Search for a saddle point. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 3 4 5 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41462 R2 0.00474 0.18320 R3 0.00850 0.18571 0.10802 A1 0.01785 0.02528 0.01085 0.12403 A2 0.00363 0.09745 0.03085 0.01409 0.05998 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.05892 0.00182 0.04422 0.12038 0.36585 Eigenvalues --- 0.41832 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 -0.00901 -0.65579 0.66128 0.02430 0.36329 A3 1 0.00000 RFO step: Lambda0=8.851378240D-03 Lambda=-2.08600156D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.07496675 RMS(Int)= 0.01237954 Iteration 2 RMS(Cart)= 0.01282175 RMS(Int)= 0.00003155 Iteration 3 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84104 -0.00696 0.00000 -0.01049 -0.01049 1.83055 R2 2.36167 0.00114 0.00000 0.22510 0.22510 2.58677 R3 1.50001 0.03162 0.00000 -0.12545 -0.12545 1.37456 A1 1.76562 -0.00234 0.00000 -0.03135 -0.03135 1.73427 A2 2.32345 0.01190 0.00000 -0.14999 -0.14999 2.17346 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.031623 0.000450 NO RMS Force 0.014124 0.000300 NO Maximum Displacement 0.123063 0.001800 NO RMS Displacement 0.077051 0.001200 NO Predicted change in Energy= 1.762083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:11:09 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.328113 0.000000 0.005527 2 1 0 -0.054522 0.000000 0.934774 3 1 0 0.904589 0.000000 -0.589644 4 1 0 1.536431 0.000000 -0.229278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.968686 0.000000 3 H 1.368862 1.801040 0.000000 4 H 1.879271 1.971332 0.727384 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.306573 0.000000 2 1 0 0.920790 0.005746 0.000000 3 1 0 -0.631200 -0.908075 0.000000 4 1 0 -0.289590 -1.550252 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 492.1314174 106.1909974 87.3440887 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:11:09 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 11.0053787722 Hartrees. Leave Link 301 at Fri Feb 3 13:11:09 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:11:10 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:11:11 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') of initial guess= 0.7785 Leave Link 401 at Fri Feb 3 13:11:11 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.875132252116338D+02 DIIS: error= 2.02D-02 at cycle 1. T= 1257. Gap= 0.658 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1257. Gap= 0.588 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=7.2D-12 RMSDP=5.25D-04 MaxDP=1.23D-02 Cycle 2 Pass 1 IDiag 1: E=-0.875179125401572D+02 Delta-E= -0.004687328523 DIIS: error= 5.63D-03 at cycle 2. Coeff: 0.127D+00-0.113D+01 T= 1093. Gap= 0.659 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1093. Gap= 0.601 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.13D-04 MaxDP=6.74D-03 Cycle 3 Pass 1 IDiag 1: E=-0.875191193645539D+02 Delta-E= -0.001206824397 DIIS: error= 3.83D-03 at cycle 3. Coeff: 0.934D-01-0.119D+00-0.975D+00 T= 829. Gap= 0.655 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 829. Gap= 0.602 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.69D-04 MaxDP=3.47D-03 Cycle 4 Pass 1 IDiag 1: E=-0.875195257608588D+02 Delta-E= -0.000406396305 DIIS: error= 1.89D-03 at cycle 4. Coeff:-0.775D-01 0.460D+00 0.264D+00-0.165D+01 T= 253. Gap= 0.654 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 253. Gap= 0.607 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.15D-04 MaxDP=5.34D-03 Cycle 5 Pass 1 IDiag 1: E=-0.875197550657566D+02 Delta-E= -0.000229304898 DIIS: error= 7.88D-04 at cycle 5. Coeff: 0.324D-01-0.234D+00-0.585D-01 0.909D+00-0.165D+01 RMSDP=6.59D-05 MaxDP=2.14D-03 Cycle 6 Pass 1 IDiag 1: E=-0.875197763282741D+02 Delta-E= -0.000021262518 DIIS: error= 3.43D-04 at cycle 6. Coeff:-0.728D-03 0.260D-01-0.139D-01-0.113D+00 0.575D+00-0.147D+01 RMSDP=2.20D-05 MaxDP=6.66D-04 Cycle 7 Pass 1 IDiag 1: E=-0.875197793355271D+02 Delta-E= -0.000003007253 DIIS: error= 2.29D-04 at cycle 7. Coeff:-0.359D-02 0.145D-01 0.153D-01-0.543D-01-0.153D+00 0.103D+01 Coeff:-0.185D+01 RMSDP=1.08D-05 MaxDP=1.75D-04 Cycle 8 Pass 1 IDiag 1: E=-0.875197802314682D+02 Delta-E= -0.000000895941 DIIS: error= 1.05D-04 at cycle 8. Coeff: 0.428D-02-0.295D-01-0.106D-01 0.119D+00-0.163D+00-0.595D-01 Coeff: 0.939D+00-0.180D+01 RMSDP=6.41D-06 MaxDP=1.11D-04 Cycle 9 Pass 1 IDiag 1: E=-0.875197804509344D+02 Delta-E= -0.000000219466 DIIS: error= 2.51D-05 at cycle 9. Coeff:-0.143D-02 0.103D-01 0.337D-02-0.420D-01 0.719D-01-0.457D-01 Coeff:-0.296D+00 0.954D+00-0.165D+01 RMSDP=1.78D-06 MaxDP=2.73D-05 Cycle 10 Pass 1 IDiag 1: E=-0.875197804675097D+02 Delta-E= -0.000000016575 DIIS: error= 5.85D-06 at cycle 10. Coeff: 0.571D-03-0.430D-02-0.141D-02 0.172D-01-0.335D-01 0.423D-01 Coeff: 0.879D-01-0.412D+00 0.992D+00-0.169D+01 RMSDP=5.72D-07 MaxDP=1.37D-05 Cycle 11 Pass 1 IDiag 1: E=-0.875197804686283D+02 Delta-E= -0.000000001119 DIIS: error= 1.70D-06 at cycle 11. Coeff:-0.144D-03 0.108D-02 0.298D-03-0.377D-02 0.732D-02-0.114D-01 Coeff:-0.234D-01 0.117D+00-0.316D+00 0.762D+00-0.153D+01 RMSDP=1.55D-07 MaxDP=4.06D-06 Cycle 12 Pass 1 IDiag 1: E=-0.875197804686982D+02 Delta-E= -0.000000000070 DIIS: error= 5.98D-07 at cycle 12. Coeff: 0.286D-04-0.218D-03-0.480D-05 0.473D-03-0.763D-03 0.150D-02 Coeff: 0.445D-02-0.195D-01 0.497D-01-0.171D+00 0.619D+00-0.148D+01 RMSDP=3.76D-08 MaxDP=1.12D-06 Cycle 13 Pass 1 IDiag 1: E=-0.875197804687032D+02 Delta-E= -0.000000000005 DIIS: error= 1.94D-07 at cycle 13. Coeff:-0.674D-07 0.502D-06-0.256D-04 0.134D-03-0.351D-03 0.498D-03 Coeff:-0.488D-03-0.227D-03 0.338D-02 0.105D-01-0.115D+00 0.557D+00 Coeff:-0.146D+01 RMSDP=9.56D-09 MaxDP=2.13D-07 SCF Done: E(UHF) = -76.5144016965 A.U. after 13 cycles Convg = 0.9556D-08 -V/T = 1.9980 S**2 = 0.7678 KE= 7.666663934896D+01 PE=-2.035957549608D+02 EE= 3.940933514309D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7678, after 0.7502 Leave Link 502 at Fri Feb 3 13:11:14 2006, MaxMem= 30000000 cpu: 2.8 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 **** Warning!!: The largest alpha MO coefficient is 0.11193346D+02 **** Warning!!: The largest beta MO coefficient is 0.10745193D+02 Leave Link 801 at Fri Feb 3 13:11:14 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7718917854D-02 E2= -0.3437676093D-01 alpha-beta T2 = 0.4605072226D-01 E2= -0.1945666017D+00 beta-beta T2 = 0.5815005570D-02 E2= -0.2105677230D-01 The integrals were generated 2 times. (S**2,0)= 0.76778D+00 (S**2,1)= 0.75503D+00 E(PUHF)= -0.76520011314D+02 E(PMP2)= -0.76768011044D+02 ANorm= 0.1029361280D+01 E2 = -0.2500001350D+00 EUMP2 = -0.76764401831465D+02 Leave Link 906 at Fri Feb 3 13:11:28 2006, MaxMem= 30000000 cpu: 14.7 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:11:31 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:11:32 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:11:32 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:11:36 2006, MaxMem= 30000000 cpu: 3.9 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 4.94107051D-01-3.36822557D-01-2.72229722D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.022639497 0.000000000 0.005895993 2 1 -0.000547318 0.000000000 -0.000882272 3 1 -0.022979669 0.000000000 -0.018861984 4 1 0.046166485 0.000000000 0.013848262 ------------------------------------------------------------------- Cartesian Forces: Max 0.046166485 RMS 0.017690265 Leave Link 716 at Fri Feb 3 13:11:36 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046963302 RMS 0.022213813 Search for a saddle point. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 4 5 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41471 R2 0.00660 0.07000 R3 0.01326 0.13543 0.20565 A1 0.01811 0.03315 0.02600 0.12461 A2 0.00576 0.13052 0.12717 0.01965 0.10502 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.04768 0.00182 0.02942 0.11776 0.39137 Eigenvalues --- 0.42912 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 0.00230 0.80986 -0.14238 -0.07016 -0.56474 A3 1 0.00000 RFO step: Lambda0=2.605697096D-04 Lambda=-1.28553474D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.08082691 RMS(Int)= 0.02779988 Iteration 2 RMS(Cart)= 0.02062734 RMS(Int)= 0.00006664 Iteration 3 RMS(Cart)= 0.00005189 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83055 -0.00100 0.00000 -0.00693 -0.00693 1.82362 R2 2.58677 0.02306 0.00000 -0.08735 -0.08735 2.49942 R3 1.37456 0.04696 0.00000 0.27006 0.27006 1.64462 A1 1.73427 0.00050 0.00000 -0.01230 -0.01230 1.72197 A2 2.17346 0.01490 0.00000 -0.09612 -0.09612 2.07734 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.046963 0.000450 NO RMS Force 0.022214 0.000300 NO Maximum Displacement 0.135991 0.001800 NO RMS Displacement 0.096103 0.001200 NO Predicted change in Energy=-2.827567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:11:36 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.310204 0.000000 -0.015920 2 1 0 0.013535 0.000000 0.893172 3 1 0 0.854751 0.000000 -0.642214 4 1 0 1.586996 0.000000 -0.171866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.965016 0.000000 3 H 1.322636 1.750730 0.000000 4 H 1.903599 1.900023 0.870293 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.308025 0.000000 2 1 0 0.896335 -0.049523 0.000000 3 1 0 -0.669469 -0.832667 0.000000 4 1 0 -0.226866 -1.582008 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 466.9101305 108.4941450 88.0372593 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:11:36 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 11.0003491661 Hartrees. Leave Link 301 at Fri Feb 3 13:11:36 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:11:37 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:11:38 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') of initial guess= 0.7697 Leave Link 401 at Fri Feb 3 13:11:38 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.875029980802677D+02 DIIS: error= 2.63D-02 at cycle 1. T= 1417. Gap= 0.618 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1417. Gap= 0.606 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=6.11D-04 MaxDP=1.38D-02 Cycle 2 Pass 1 IDiag 1: E=-0.875080798480955D+02 Delta-E= -0.005081767828 DIIS: error= 5.77D-03 at cycle 2. Coeff: 0.141D+00-0.114D+01 T= 1236. Gap= 0.626 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1236. Gap= 0.596 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.96D-04 MaxDP=6.96D-03 Cycle 3 Pass 1 IDiag 1: E=-0.875089209187048D+02 Delta-E= -0.000841070609 DIIS: error= 2.96D-03 at cycle 3. Coeff: 0.272D-01 0.120D-01-0.104D+01 T= 930. Gap= 0.628 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 930. Gap= 0.596 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.59D-04 MaxDP=3.32D-03 Cycle 4 Pass 1 IDiag 1: E=-0.875092219505280D+02 Delta-E= -0.000301031823 DIIS: error= 1.87D-03 at cycle 4. Coeff:-0.727D-01 0.540D+00 0.157D-01-0.148D+01 T= 212. Gap= 0.630 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 212. Gap= 0.593 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.20D-04 MaxDP=5.80D-03 Cycle 5 Pass 1 IDiag 1: E=-0.875094700057737D+02 Delta-E= -0.000248055246 DIIS: error= 9.43D-04 at cycle 5. Coeff: 0.364D-01-0.326D+00 0.155D+00 0.114D+01-0.200D+01 RMSDP=1.48D-04 MaxDP=4.77D-03 Cycle 6 Pass 1 IDiag 1: E=-0.875095371247047D+02 Delta-E= -0.000067118931 DIIS: error= 5.01D-04 at cycle 6. Coeff:-0.335D-02 0.383D-01-0.559D-01-0.182D+00 0.623D+00-0.142D+01 RMSDP=2.89D-05 MaxDP=9.00D-04 Cycle 7 Pass 1 IDiag 1: E=-0.875095418463506D+02 Delta-E= -0.000004721646 DIIS: error= 2.47D-04 at cycle 7. Coeff:-0.679D-02 0.605D-01-0.196D-01-0.184D+00 0.240D+00 0.411D+00 Coeff:-0.150D+01 RMSDP=1.41D-05 MaxDP=2.54D-04 Cycle 8 Pass 1 IDiag 1: E=-0.875095429940816D+02 Delta-E= -0.000001147731 DIIS: error= 1.15D-04 at cycle 8. Coeff: 0.345D-02-0.315D-01 0.108D-01 0.112D+00-0.184D+00-0.156D+00 Coeff: 0.116D+01-0.191D+01 RMSDP=6.22D-06 MaxDP=9.64D-05 Cycle 9 Pass 1 IDiag 1: E=-0.875095432390831D+02 Delta-E= -0.000000245001 DIIS: error= 3.35D-05 at cycle 9. Coeff:-0.101D-02 0.953D-02-0.186D-02-0.418D-01 0.778D-01 0.182D-01 Coeff:-0.422D+00 0.112D+01-0.176D+01 RMSDP=2.37D-06 MaxDP=3.67D-05 Cycle 10 Pass 1 IDiag 1: E=-0.875095432648794D+02 Delta-E= -0.000000025796 DIIS: error= 2.39D-06 at cycle 10. Coeff: 0.169D-03-0.164D-02-0.290D-03 0.944D-02-0.176D-01 0.252D-03 Coeff: 0.903D-01-0.294D+00 0.594D+00-0.138D+01 RMSDP=2.68D-07 MaxDP=3.52D-06 Cycle 11 Pass 1 IDiag 1: E=-0.875095432652143D+02 Delta-E= -0.000000000335 DIIS: error= 6.11D-07 at cycle 11. Coeff:-0.704D-05 0.502D-04 0.132D-03-0.537D-03 0.754D-03-0.405D-03 Coeff:-0.438D-02 0.233D-01-0.655D-01 0.335D+00-0.129D+01 RMSDP=6.00D-08 MaxDP=1.35D-06 Cycle 12 Pass 1 IDiag 1: E=-0.875095432652319D+02 Delta-E= -0.000000000018 DIIS: error= 3.68D-07 at cycle 12. Coeff:-0.155D-04 0.149D-03-0.357D-04-0.683D-03 0.131D-02 0.456D-03 Coeff:-0.717D-02 0.182D-01-0.290D-01-0.258D-02 0.491D+00-0.147D+01 RMSDP=3.00D-08 MaxDP=8.92D-07 Cycle 13 Pass 1 IDiag 1: E=-0.875095432652351D+02 Delta-E= -0.000000000003 DIIS: error= 1.58D-07 at cycle 13. Coeff: 0.101D-04-0.943D-04-0.775D-05 0.492D-03-0.857D-03-0.341D-03 Coeff: 0.520D-02-0.147D-01 0.279D-01-0.571D-01-0.473D-01 0.761D+00 Coeff:-0.167D+01 RMSDP=1.20D-08 MaxDP=3.11D-07 Cycle 14 Pass 1 IDiag 1: E=-0.875095432652357D+02 Delta-E= -0.000000000001 DIIS: error= 4.72D-08 at cycle 14. Coeff:-0.427D-05 0.388D-04 0.708D-05-0.208D-03 0.354D-03 0.800D-04 Coeff:-0.198D-02 0.594D-02-0.120D-01 0.307D-01-0.204D-01-0.267D+00 Coeff: 0.918D+00-0.165D+01 RMSDP=3.65D-09 MaxDP=7.93D-08 SCF Done: E(UHF) = -76.5091940991 A.U. after 14 cycles Convg = 0.3653D-08 -V/T = 1.9998 S**2 = 0.7862 KE= 7.652497860199D+01 PE=-2.034963485025D+02 EE= 3.946182663525D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7862, after 0.7503 Leave Link 502 at Fri Feb 3 13:11:40 2006, MaxMem= 30000000 cpu: 2.9 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:11:41 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7971214296D-02 E2= -0.3474765047D-01 alpha-beta T2 = 0.4842232600D-01 E2= -0.1976215388D+00 beta-beta T2 = 0.6806489664D-02 E2= -0.2362909740D-01 The integrals were generated 2 times. (S**2,0)= 0.78616D+00 (S**2,1)= 0.76451D+00 E(PUHF)= -0.76517310694D+02 E(PMP2)= -0.76770893558D+02 ANorm= 0.1031115915D+01 E2 = -0.2559982867D+00 EUMP2 = -0.76765192385806D+02 Leave Link 906 at Fri Feb 3 13:11:55 2006, MaxMem= 30000000 cpu: 14.8 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:11:58 2006, MaxMem= 30000000 cpu: 2.6 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:11:59 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:11:59 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:12:03 2006, MaxMem= 30000000 cpu: 3.9 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 4.01824305D-01-4.57073688D-01-2.16430449D-31 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004279574 0.000000000 -0.010796341 2 1 -0.001465651 0.000000000 0.003261785 3 1 0.000267391 0.000000000 0.022355790 4 1 -0.003081314 0.000000000 -0.014821233 ------------------------------------------------------------------- Cartesian Forces: Max 0.022355790 RMS 0.008547316 Leave Link 716 at Fri Feb 3 13:12:03 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017770008 RMS 0.009053346 Search for a saddle point. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 4 5 6 7 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41565 R2 0.00233 0.08157 R3 0.00320 0.17435 0.29422 A1 0.01968 0.02680 0.00979 0.12702 A2 0.01164 0.10930 0.06782 0.02718 0.11671 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.04571 0.00182 0.08881 0.13853 0.41320 Eigenvalues --- 0.44035 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 0.01060 0.84034 -0.34727 -0.04686 -0.41342 A3 1 0.00000 RFO step: Lambda0=1.682389427D-03 Lambda=-3.40228435D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09501340 RMS(Int)= 0.00125920 Iteration 2 RMS(Cart)= 0.00208677 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82362 0.00258 0.00000 0.00487 0.00487 1.82849 R2 2.49942 -0.00605 0.00000 0.18891 0.18891 2.68833 R3 1.64462 -0.01060 0.00000 -0.16212 -0.16212 1.48249 A1 1.72197 0.00451 0.00000 -0.00674 -0.00674 1.71523 A2 2.07734 0.01777 0.00000 0.06533 0.06533 2.14268 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017770 0.000450 NO RMS Force 0.009053 0.000300 NO Maximum Displacement 0.136351 0.001800 NO RMS Displacement 0.093591 0.001200 NO Predicted change in Energy=-8.373939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:12:03 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.342164 0.000000 0.009880 2 1 0 -0.037145 0.000000 0.928142 3 1 0 0.929301 0.000000 -0.628222 4 1 0 1.604671 0.000000 -0.229075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.967596 0.000000 3 H 1.422602 1.832017 0.000000 4 H 1.961445 2.008659 0.784502 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.320324 0.000000 2 1 0 0.914632 0.004587 0.000000 3 1 0 -0.652927 -0.943592 0.000000 4 1 0 -0.261705 -1.623584 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 481.2217389 98.1832942 81.5456078 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:12:03 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 10.7361714469 Hartrees. Leave Link 301 at Fri Feb 3 13:12:03 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:12:04 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:12:04 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') of initial guess= 0.7841 Leave Link 401 at Fri Feb 3 13:12:04 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.872502690580932D+02 DIIS: error= 2.08D-02 at cycle 1. T= 1277. Gap= 0.663 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1277. Gap= 0.585 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.26D-04 MaxDP=1.35D-02 Cycle 2 Pass 1 IDiag 1: E=-0.872546565202050D+02 Delta-E= -0.004387462112 DIIS: error= 5.34D-03 at cycle 2. Coeff: 0.148D+00-0.115D+01 T= 1106. Gap= 0.661 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 1106. Gap= 0.598 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.98D-04 MaxDP=6.76D-03 Cycle 3 Pass 1 IDiag 1: E=-0.872557388622813D+02 Delta-E= -0.001082342076 DIIS: error= 3.49D-03 at cycle 3. Coeff: 0.792D-01-0.926D-01-0.987D+00 T= 830. Gap= 0.658 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 830. Gap= 0.599 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.55D-04 MaxDP=3.33D-03 Cycle 4 Pass 1 IDiag 1: E=-0.872561011134107D+02 Delta-E= -0.000362251129 DIIS: error= 1.76D-03 at cycle 4. Coeff:-0.793D-01 0.475D+00 0.210D+00-0.161D+01 T= 212. Gap= 0.656 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 212. Gap= 0.603 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.05D-04 MaxDP=5.43D-03 Cycle 5 Pass 1 IDiag 1: E=-0.872563424640330D+02 Delta-E= -0.000241350622 DIIS: error= 9.80D-04 at cycle 5. Coeff: 0.528D-01-0.365D+00-0.412D-01 0.134D+01-0.199D+01 RMSDP=1.02D-04 MaxDP=3.24D-03 Cycle 6 Pass 1 IDiag 1: E=-0.872563866462312D+02 Delta-E= -0.000044182198 DIIS: error= 4.83D-04 at cycle 6. Coeff:-0.233D-01 0.181D+00 0.282D-02-0.687D+00 0.130D+01-0.178D+01 RMSDP=3.13D-05 MaxDP=8.02D-04 Cycle 7 Pass 1 IDiag 1: E=-0.872563919824677D+02 Delta-E= -0.000005336236 DIIS: error= 2.47D-04 at cycle 7. Coeff: 0.125D-01-0.966D-01-0.100D-02 0.365D+00-0.749D+00 0.142D+01 Coeff:-0.196D+01 RMSDP=1.23D-05 MaxDP=2.20D-04 Cycle 8 Pass 1 IDiag 1: E=-0.872563930602370D+02 Delta-E= -0.000001077769 DIIS: error= 8.87D-05 at cycle 8. Coeff:-0.122D-02 0.898D-02-0.427D-03-0.285D-01 0.769D-01-0.293D+00 Coeff: 0.857D+00-0.162D+01 RMSDP=4.75D-06 MaxDP=8.39D-05 Cycle 9 Pass 1 IDiag 1: E=-0.872563932193070D+02 Delta-E= -0.000000159070 DIIS: error= 2.71D-05 at cycle 9. Coeff:-0.778D-03 0.677D-02-0.111D-03-0.288D-01 0.655D-01-0.103D+00 Coeff: 0.466D-01 0.484D+00-0.147D+01 RMSDP=1.97D-06 MaxDP=3.12D-05 Cycle 10 Pass 1 IDiag 1: E=-0.872563932397872D+02 Delta-E= -0.000000020480 DIIS: error= 6.60D-06 at cycle 10. Coeff: 0.612D-03-0.519D-02-0.290D-03 0.210D-01-0.494D-01 0.102D+00 Coeff:-0.149D+00-0.533D-01 0.825D+00-0.169D+01 RMSDP=8.13D-07 MaxDP=2.21D-05 Cycle 11 Pass 1 IDiag 1: E=-0.872563932416952D+02 Delta-E= -0.000000001908 DIIS: error= 2.18D-06 at cycle 11. Coeff:-0.178D-03 0.151D-02 0.303D-05-0.547D-02 0.139D-01-0.340D-01 Coeff: 0.594D-01-0.191D-01-0.216D+00 0.682D+00-0.148D+01 RMSDP=1.70D-07 MaxDP=4.69D-06 Cycle 12 Pass 1 IDiag 1: E=-0.872563932417828D+02 Delta-E= -0.000000000088 DIIS: error= 6.48D-07 at cycle 12. Coeff: 0.509D-04-0.436D-03 0.581D-04 0.127D-02-0.334D-02 0.891D-02 Coeff:-0.156D-01 0.665D-02 0.450D-01-0.184D+00 0.608D+00-0.147D+01 RMSDP=3.09D-08 MaxDP=9.35D-07 Cycle 13 Pass 1 IDiag 1: E=-0.872563932417875D+02 Delta-E= -0.000000000005 DIIS: error= 1.50D-07 at cycle 13. Coeff: 0.584D-06-0.107D-05-0.267D-04 0.128D-03-0.212D-03 0.514D-04 Coeff: 0.206D-03-0.143D-02 0.654D-02-0.455D-02-0.314D-01 0.317D+00 Coeff:-0.129D+01 RMSDP=7.69D-09 MaxDP=1.17D-07 SCF Done: E(UHF) = -76.5202217949 A.U. after 13 cycles Convg = 0.7693D-08 -V/T = 1.9991 S**2 = 0.7695 KE= 7.659096026187D+01 PE=-2.030251560560D+02 EE= 3.917780255231D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7695, after 0.7502 Leave Link 502 at Fri Feb 3 13:12:07 2006, MaxMem= 30000000 cpu: 2.8 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:12:07 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7678302710D-02 E2= -0.3418558982D-01 alpha-beta T2 = 0.4631866737D-01 E2= -0.1935768089D+00 beta-beta T2 = 0.5621999442D-02 E2= -0.2042596310D-01 The integrals were generated 2 times. (S**2,0)= 0.76954D+00 (S**2,1)= 0.75636D+00 E(PUHF)= -0.76525870699D+02 E(PMP2)= -0.76772165120D+02 ANorm= 0.1029377953D+01 E2 = -0.2481883618D+00 EUMP2 = -0.76768410156644D+02 Leave Link 906 at Fri Feb 3 13:12:22 2006, MaxMem= 30000000 cpu: 14.6 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:12:25 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:12:26 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:12:26 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:12:29 2006, MaxMem= 30000000 cpu: 3.9 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 4.99485804D-01-3.27153546D-01 6.33240921D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.014654279 0.000000000 0.002530486 2 1 -0.000834737 0.000000000 0.000468883 3 1 0.008716746 0.000000000 0.003332515 4 1 0.006772270 0.000000000 -0.006331884 ------------------------------------------------------------------- Cartesian Forces: Max 0.014654279 RMS 0.005738115 Leave Link 716 at Fri Feb 3 13:12:29 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015188816 RMS 0.008311143 Search for a saddle point. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 5 6 7 8 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41555 R2 0.00201 -0.01207 R3 0.00413 0.12912 0.25711 A1 0.01986 0.01601 0.01176 0.13042 A2 0.01220 0.03178 0.06335 0.03764 0.13840 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.06464 0.00182 0.08947 0.14888 0.33694 Eigenvalues --- 0.41876 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 0.00189 0.92876 -0.36662 -0.05010 -0.02179 A3 1 0.00000 RFO step: Lambda0=2.433932550D-03 Lambda=-1.31804501D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05815659 RMS(Int)= 0.00269681 Iteration 2 RMS(Cart)= 0.00224781 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82849 0.00018 0.00000 -0.00239 -0.00239 1.82611 R2 2.68833 0.01519 0.00000 -0.17385 -0.17385 2.51448 R3 1.48249 0.00261 0.00000 0.07322 0.07322 1.55572 A1 1.71523 0.00172 0.00000 -0.00066 -0.00066 1.71457 A2 2.14268 0.01319 0.00000 0.10124 0.10124 2.24392 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015189 0.000450 NO RMS Force 0.008311 0.000300 NO Maximum Displacement 0.095022 0.001800 NO RMS Displacement 0.058040 0.001200 NO Predicted change in Energy= 5.200824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:12:30 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.296919 0.000000 -0.022992 2 1 0 -0.005060 0.000000 0.898214 3 1 0 0.900880 0.000000 -0.602463 4 1 0 1.643211 0.000000 -0.246537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.966334 0.000000 3 H 1.330604 1.752928 0.000000 4 H 1.952966 2.006802 0.823249 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.311984 0.000000 2 1 0 0.910607 -0.011427 0.000000 3 1 0 -0.620379 -0.865147 0.000000 4 1 0 -0.290229 -1.619296 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 491.2918334 102.8924144 85.0749630 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:12:30 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 10.9385347372 Hartrees. Leave Link 301 at Fri Feb 3 13:12:30 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:12:30 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:12:31 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') of initial guess= 0.7699 Leave Link 401 at Fri Feb 3 13:12:31 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.874507036634769D+02 DIIS: error= 1.22D-02 at cycle 1. T= 955. Gap= 0.635 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 955. Gap= 0.603 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.15D-04 MaxDP=6.89D-03 Cycle 2 Pass 1 IDiag 1: E=-0.874524922753707D+02 Delta-E= -0.001788611894 DIIS: error= 3.42D-03 at cycle 2. Coeff: 0.164D+00-0.116D+01 T= 791. Gap= 0.636 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 791. Gap= 0.597 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.03D-04 MaxDP=4.55D-03 Cycle 3 Pass 1 IDiag 1: E=-0.874529654552103D+02 Delta-E= -0.000473179840 DIIS: error= 2.19D-03 at cycle 3. Coeff: 0.727D-01-0.465D-01-0.103D+01 T= 523. Gap= 0.639 NK=4 IS= 2 IE= 12 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 523. Gap= 0.596 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.16D-04 MaxDP=2.72D-03 Cycle 4 Pass 1 IDiag 1: E=-0.874531367120645D+02 Delta-E= -0.000171256854 DIIS: error= 1.22D-03 at cycle 4. Coeff:-0.935D-01 0.547D+00 0.198D+00-0.165D+01 RMSDP=1.63D-04 MaxDP=4.59D-03 Cycle 5 Pass 1 IDiag 1: E=-0.874532586310099D+02 Delta-E= -0.000121918945 DIIS: error= 5.83D-04 at cycle 5. Coeff: 0.313D-01-0.254D+00 0.472D-01 0.853D+00-0.168D+01 RMSDP=6.56D-05 MaxDP=2.24D-03 Cycle 6 Pass 1 IDiag 1: E=-0.874532757255730D+02 Delta-E= -0.000017094563 DIIS: error= 2.85D-04 at cycle 6. Coeff: 0.656D-02-0.137D-01-0.489D-01 0.493D-02 0.514D+00-0.146D+01 RMSDP=2.02D-05 MaxDP=6.44D-04 Cycle 7 Pass 1 IDiag 1: E=-0.874532779426515D+02 Delta-E= -0.000002217079 DIIS: error= 1.87D-04 at cycle 7. Coeff:-0.847D-02 0.460D-01 0.228D-01-0.128D+00-0.123D+00 0.112D+01 Coeff:-0.193D+01 RMSDP=9.60D-06 MaxDP=1.50D-04 Cycle 8 Pass 1 IDiag 1: E=-0.874532785607697D+02 Delta-E= -0.000000618118 DIIS: error= 7.62D-05 at cycle 8. Coeff: 0.642D-02-0.424D-01-0.515D-02 0.139D+00-0.122D+00-0.353D+00 Coeff: 0.130D+01-0.192D+01 RMSDP=4.88D-06 MaxDP=8.16D-05 Cycle 9 Pass 1 IDiag 1: E=-0.874532786845754D+02 Delta-E= -0.000000123806 DIIS: error= 1.57D-05 at cycle 9. Coeff:-0.179D-02 0.122D-01 0.155D-02-0.457D-01 0.578D-01 0.563D-01 Coeff:-0.361D+00 0.817D+00-0.154D+01 RMSDP=1.19D-06 MaxDP=1.81D-05 Cycle 10 Pass 1 IDiag 1: E=-0.874532786912820D+02 Delta-E= -0.000000006707 DIIS: error= 2.61D-06 at cycle 10. Coeff: 0.273D-03-0.202D-02-0.616D-03 0.107D-01-0.202D-01 0.123D-01 Coeff: 0.453D-01-0.192D+00 0.637D+00-0.149D+01 RMSDP=2.45D-07 MaxDP=5.26D-06 Cycle 11 Pass 1 IDiag 1: E=-0.874532786916061D+02 Delta-E= -0.000000000324 DIIS: error= 9.58D-07 at cycle 11. Coeff:-0.189D-04 0.139D-03 0.227D-03-0.164D-02 0.358D-02-0.498D-02 Coeff: 0.593D-03 0.211D-01-0.139D+00 0.617D+00-0.150D+01 RMSDP=1.06D-07 MaxDP=3.52D-06 Cycle 12 Pass 1 IDiag 1: E=-0.874532786916385D+02 Delta-E= -0.000000000032 DIIS: error= 3.57D-07 at cycle 12. Coeff:-0.490D-04 0.340D-03 0.351D-04-0.125D-02 0.162D-02 0.164D-02 Coeff:-0.108D-01 0.254D-01-0.453D-01-0.124D-01 0.493D+00-0.145D+01 RMSDP=3.19D-08 MaxDP=1.10D-06 Cycle 13 Pass 1 IDiag 1: E=-0.874532786916418D+02 Delta-E= -0.000000000003 DIIS: error= 1.24D-07 at cycle 13. Coeff: 0.131D-04-0.943D-04-0.282D-04 0.460D-03-0.787D-03 0.322D-03 Coeff: 0.211D-02-0.756D-02 0.224D-01-0.410D-01-0.347D-01 0.475D+00 Coeff:-0.142D+01 RMSDP=6.90D-09 MaxDP=1.30D-07 SCF Done: E(UHF) = -76.5147439545 A.U. after 13 cycles Convg = 0.6902D-08 -V/T = 1.9994 S**2 = 0.7797 KE= 7.656033140715D+01 PE=-2.033845185473D+02 EE= 3.937090844850D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7797, after 0.7503 Leave Link 502 at Fri Feb 3 13:12:34 2006, MaxMem= 30000000 cpu: 2.8 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:12:34 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7850971934D-02 E2= -0.3453461020D-01 alpha-beta T2 = 0.4751872250D-01 E2= -0.1962820831D+00 beta-beta T2 = 0.6377899200D-02 E2= -0.2252427920D-01 The integrals were generated 2 times. (S**2,0)= 0.77971D+00 (S**2,1)= 0.76087D+00 E(PUHF)= -0.76522084089D+02 E(PMP2)= -0.76773111097D+02 ANorm= 0.1030411371D+01 E2 = -0.2533409725D+00 EUMP2 = -0.76768084926948D+02 Leave Link 906 at Fri Feb 3 13:12:49 2006, MaxMem= 30000000 cpu: 14.8 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:12:51 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:12:52 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:12:52 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:12:56 2006, MaxMem= 30000000 cpu: 3.8 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 4.55144411D-01-4.06408176D-01-1.35009398D-31 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002549582 0.000000000 -0.004094828 2 1 -0.000964272 0.000000000 0.001688095 3 1 -0.000143164 0.000000000 0.009140019 4 1 0.003657017 0.000000000 -0.006733286 ------------------------------------------------------------------- Cartesian Forces: Max 0.009140019 RMS 0.003756315 Leave Link 716 at Fri Feb 3 13:12:56 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011905186 RMS 0.005081071 Search for a saddle point. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 4 5 6 7 8 9 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41515 R2 0.00199 -0.01018 R3 0.00083 0.11029 0.23416 A1 0.01980 0.01715 0.00473 0.12541 A2 0.00151 0.03205 0.04203 0.01851 0.03748 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.05589 0.00182 0.02637 0.12688 0.28807 Eigenvalues --- 0.41658 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 -0.00018 0.92878 -0.32922 -0.06309 -0.15811 A3 1 0.00000 RFO step: Lambda0=7.893117894D-07 Lambda=-4.13032348D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.08700077 RMS(Int)= 0.03635599 Iteration 2 RMS(Cart)= 0.03554590 RMS(Int)= 0.00145587 Iteration 3 RMS(Cart)= 0.00136608 RMS(Int)= 0.00000069 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82611 0.00132 0.00000 0.00282 0.00282 1.82893 R2 2.51448 0.00212 0.00000 0.02879 0.02879 2.54327 R3 1.55572 0.00039 0.00000 -0.06275 -0.06275 1.49296 A1 1.71457 0.00261 0.00000 -0.02676 -0.02676 1.68781 A2 2.24392 0.01191 0.00000 0.29070 0.29070 2.53462 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011905 0.000450 NO RMS Force 0.005081 0.000300 NO Maximum Displacement 0.183613 0.001800 NO RMS Displacement 0.121391 0.001200 NO Predicted change in Energy=-1.239813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:12:56 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.334623 0.000000 -0.009405 2 1 0 -0.082727 0.000000 0.925065 3 1 0 0.915053 0.000000 -0.508995 4 1 0 1.684888 0.000000 -0.331453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.967826 0.000000 3 H 1.345839 1.747024 0.000000 4 H 2.045028 2.168710 0.790042 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.320263 0.000000 2 1 0 0.925923 0.038566 0.000000 3 1 0 -0.539359 -0.912772 0.000000 4 1 0 -0.386565 -1.687898 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 527.1214550 94.2385006 79.9458270 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:12:56 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 10.8065322820 Hartrees. Leave Link 301 at Fri Feb 3 13:12:56 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:12:57 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:12:58 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') of initial guess= 0.7798 Leave Link 401 at Fri Feb 3 13:12:58 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.873250199177715D+02 DIIS: error= 7.78D-03 at cycle 1. T= 686. Gap= 0.658 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 686. Gap= 0.583 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.89D-04 MaxDP=5.72D-03 Cycle 2 Pass 1 IDiag 1: E=-0.873260574523696D+02 Delta-E= -0.001037534598 DIIS: error= 2.68D-03 at cycle 2. Coeff: 0.173D+00-0.117D+01 T= 538. Gap= 0.656 NK=4 IS= 2 IE= 13 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 538. Gap= 0.588 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.17D-04 MaxDP=2.12D-03 Cycle 3 Pass 1 IDiag 1: E=-0.873262083798835D+02 Delta-E= -0.000150927514 DIIS: error= 1.32D-03 at cycle 3. Coeff:-0.529D-02 0.204D+00-0.120D+01 T= 276. Gap= 0.655 NK=4 IS= 2 IE= 13 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 276. Gap= 0.589 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.81D-05 MaxDP=9.44D-04 Cycle 4 Pass 1 IDiag 1: E=-0.873262575001176D+02 Delta-E= -0.000049120234 DIIS: error= 8.75D-04 at cycle 4. Coeff:-0.540D-01 0.383D+00-0.130D+00-0.120D+01 RMSDP=5.37D-05 MaxDP=1.13D-03 Cycle 5 Pass 1 IDiag 1: E=-0.873262861022845D+02 Delta-E= -0.000028602167 DIIS: error= 5.56D-04 at cycle 5. Coeff: 0.226D-01-0.214D+00 0.411D+00 0.686D+00-0.191D+01 RMSDP=5.26D-05 MaxDP=1.27D-03 Cycle 6 Pass 1 IDiag 1: E=-0.873262996881374D+02 Delta-E= -0.000013585853 DIIS: error= 2.66D-04 at cycle 6. Coeff: 0.522D-02-0.228D-01-0.927D-01 0.102D+00 0.443D+00-0.143D+01 RMSDP=1.83D-05 MaxDP=4.24D-04 Cycle 7 Pass 1 IDiag 1: E=-0.873263012868262D+02 Delta-E= -0.000001598689 DIIS: error= 1.11D-04 at cycle 7. Coeff:-0.586D-02 0.492D-01-0.320D-01-0.168D+00 0.145D+00 0.600D+00 Coeff:-0.159D+01 RMSDP=6.20D-06 MaxDP=1.02D-04 Cycle 8 Pass 1 IDiag 1: E=-0.873263015182485D+02 Delta-E= -0.000000231422 DIIS: error= 4.02D-05 at cycle 8. Coeff: 0.292D-02-0.257D-01 0.229D-01 0.927D-01-0.115D+00-0.306D+00 Coeff: 0.117D+01-0.185D+01 RMSDP=2.19D-06 MaxDP=5.21D-05 Cycle 9 Pass 1 IDiag 1: E=-0.873263015555991D+02 Delta-E= -0.000000037351 DIIS: error= 1.38D-05 at cycle 9. Coeff:-0.613D-03 0.615D-02-0.627D-02-0.250D-01 0.442D-01 0.640D-01 Coeff:-0.382D+00 0.105D+01-0.175D+01 RMSDP=1.02D-06 MaxDP=2.47D-05 Cycle 10 Pass 1 IDiag 1: E=-0.873263015607293D+02 Delta-E= -0.000000005130 DIIS: error= 1.67D-06 at cycle 10. Coeff:-0.665D-04 0.362D-03-0.311D-03-0.321D-03-0.349D-02 0.607D-02 Coeff: 0.187D-01-0.178D+00 0.549D+00-0.139D+01 RMSDP=2.07D-07 MaxDP=4.84D-06 Cycle 11 Pass 1 IDiag 1: E=-0.873263015609098D+02 Delta-E= -0.000000000180 DIIS: error= 5.47D-07 at cycle 11. Coeff: 0.819D-04-0.713D-03 0.649D-03 0.287D-02-0.362D-02-0.893D-02 Coeff: 0.336D-01-0.503D-01 0.856D-02 0.406D+00-0.139D+01 RMSDP=7.52D-08 MaxDP=2.20D-06 Cycle 12 Pass 1 IDiag 1: E=-0.873263015609251D+02 Delta-E= -0.000000000015 DIIS: error= 1.56D-07 at cycle 12. Coeff:-0.301D-04 0.269D-03-0.228D-03-0.117D-02 0.162D-02 0.358D-02 Coeff:-0.155D-01 0.331D-01-0.412D-01-0.674D-01 0.565D+00-0.148D+01 RMSDP=2.08D-08 MaxDP=6.45D-07 Cycle 13 Pass 1 IDiag 1: E=-0.873263015609262D+02 Delta-E= -0.000000000001 DIIS: error= 5.50D-08 at cycle 13. Coeff: 0.123D-04-0.111D-03 0.846D-04 0.506D-03-0.684D-03-0.164D-02 Coeff: 0.716D-02-0.167D-01 0.251D-01 0.357D-02-0.213D+00 0.823D+00 Coeff:-0.163D+01 RMSDP=4.11D-09 MaxDP=1.14D-07 SCF Done: E(UHF) = -76.5197692790 A.U. after 13 cycles Convg = 0.4108D-08 -V/T = 1.9992 S**2 = 0.7760 KE= 7.658021074343D+01 PE=-2.031144104376D+02 EE= 3.920789813328D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7760, after 0.7503 Leave Link 502 at Fri Feb 3 13:13:01 2006, MaxMem= 30000000 cpu: 2.8 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 **** Warning!!: The largest alpha MO coefficient is 0.10014347D+02 Leave Link 801 at Fri Feb 3 13:13:01 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7740517980D-02 E2= -0.3429651454D-01 alpha-beta T2 = 0.4667567155D-01 E2= -0.1947743764D+00 beta-beta T2 = 0.5927862749D-02 E2= -0.2135977572D-01 The integrals were generated 2 times. (S**2,0)= 0.77599D+00 (S**2,1)= 0.75897D+00 E(PUHF)= -0.76526566581D+02 E(PMP2)= -0.76774784630D+02 ANorm= 0.1029730087D+01 E2 = -0.2504306666D+00 EUMP2 = -0.76770199945603D+02 Leave Link 906 at Fri Feb 3 13:13:16 2006, MaxMem= 30000000 cpu: 15.3 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:13:19 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:13:20 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:13:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:13:24 2006, MaxMem= 30000000 cpu: 3.9 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 5.10931493D-01-3.47236285D-01 1.08012166D-31 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005803731 0.000000000 0.000939043 2 1 -0.000916582 0.000000000 0.000592555 3 1 -0.002584052 0.000000000 -0.000495958 4 1 0.009304365 0.000000000 -0.001035640 ------------------------------------------------------------------- Cartesian Forces: Max 0.009304365 RMS 0.003295494 Leave Link 716 at Fri Feb 3 13:13:24 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008833649 RMS 0.004992266 Search for a saddle point. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 4 5 6 7 8 9 10 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41582 R2 -0.00221 -0.03037 R3 -0.00123 0.10470 0.24333 A1 0.02207 0.01550 0.00189 0.13149 A2 0.00134 0.01091 0.01329 0.01320 0.02802 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.06714 0.00182 0.02565 0.13201 0.28021 Eigenvalues --- 0.41755 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 0.00678 0.94477 -0.31583 -0.06783 -0.05493 A3 1 0.00000 RFO step: Lambda0=1.580961246D-04 Lambda=-1.02058017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06293187 RMS(Int)= 0.00461562 Iteration 2 RMS(Cart)= 0.00367194 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82893 0.00033 0.00000 0.00017 0.00017 1.82910 R2 2.54327 0.00681 0.00000 -0.02888 -0.02888 2.51439 R3 1.49296 0.00883 0.00000 0.04038 0.04038 1.53334 A1 1.68781 0.00190 0.00000 0.00212 0.00212 1.68992 A2 2.53462 0.00463 0.00000 0.15088 0.15088 2.68550 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008834 0.000450 NO RMS Force 0.004992 0.000300 NO Maximum Displacement 0.090618 0.001800 NO RMS Displacement 0.062500 0.001200 NO Predicted change in Energy=-4.197496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:13:24 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.321830 0.000000 -0.011739 2 1 0 -0.101169 0.000000 0.930688 3 1 0 0.928458 0.000000 -0.466887 4 1 0 1.735231 0.000000 -0.380259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.967916 0.000000 3 H 1.330556 1.735900 0.000000 4 H 2.089810 2.256313 0.811411 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.320910 0.000000 2 1 0 0.934470 0.068668 0.000000 3 1 0 -0.496954 -0.913358 0.000000 4 1 0 -0.437516 -1.722589 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 542.3899943 91.3449716 78.1787361 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:13:24 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 10.7727249407 Hartrees. Leave Link 301 at Fri Feb 3 13:13:24 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:13:25 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:13:25 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') of initial guess= 0.7770 Leave Link 401 at Fri Feb 3 13:13:25 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.872918389095141D+02 DIIS: error= 4.88D-03 at cycle 1. T= 406. Gap= 0.649 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 406. Gap= 0.587 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.00D-04 MaxDP=3.27D-03 Cycle 2 Pass 1 IDiag 1: E=-0.872921747226991D+02 Delta-E= -0.000335813185 DIIS: error= 1.80D-03 at cycle 2. Coeff: 0.178D+00-0.118D+01 T= 265. Gap= 0.650 NK=4 IS= 2 IE= 13 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 265. Gap= 0.585 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=6.89D-05 MaxDP=1.22D-03 Cycle 3 Pass 1 IDiag 1: E=-0.872922309129776D+02 Delta-E= -0.000056190279 DIIS: error= 8.60D-04 at cycle 3. Coeff:-0.111D-01 0.284D+00-0.127D+01 RMSDP=4.19D-05 MaxDP=1.00D-03 Cycle 4 Pass 1 IDiag 1: E=-0.872922504290197D+02 Delta-E= -0.000019516042 DIIS: error= 5.59D-04 at cycle 4. Coeff:-0.665D-01 0.477D+00-0.142D+00-0.127D+01 RMSDP=3.89D-05 MaxDP=1.07D-03 Cycle 5 Pass 1 IDiag 1: E=-0.872922596319067D+02 Delta-E= -0.000009202887 DIIS: error= 1.70D-04 at cycle 5. Coeff: 0.159D-01-0.155D+00 0.279D+00 0.320D+00-0.146D+01 RMSDP=1.78D-05 MaxDP=5.43D-04 Cycle 6 Pass 1 IDiag 1: E=-0.872922610296655D+02 Delta-E= -0.000001397759 DIIS: error= 5.89D-05 at cycle 6. Coeff: 0.209D-02-0.748D-02-0.465D-01 0.416D-01 0.321D+00-0.131D+01 RMSDP=3.69D-06 MaxDP=9.02D-05 Cycle 7 Pass 1 IDiag 1: E=-0.872922611037297D+02 Delta-E= -0.000000074064 DIIS: error= 3.27D-05 at cycle 7. Coeff:-0.316D-02 0.260D-01-0.182D-01-0.669D-01 0.682D-01 0.467D+00 Coeff:-0.147D+01 RMSDP=1.16D-06 MaxDP=1.86D-05 Cycle 8 Pass 1 IDiag 1: E=-0.872922611155504D+02 Delta-E= -0.000000011821 DIIS: error= 1.51D-05 at cycle 8. Coeff: 0.177D-02-0.149D-01 0.129D-01 0.389D-01-0.544D-01-0.259D+00 Coeff: 0.118D+01-0.191D+01 RMSDP=7.02D-07 MaxDP=1.31D-05 Cycle 9 Pass 1 IDiag 1: E=-0.872922611194565D+02 Delta-E= -0.000000003906 DIIS: error= 5.30D-06 at cycle 9. Coeff:-0.621D-03 0.581D-02-0.649D-02-0.168D-01 0.399D-01 0.452D-01 Coeff:-0.471D+00 0.137D+01-0.197D+01 RMSDP=4.66D-07 MaxDP=8.93D-06 Cycle 10 Pass 1 IDiag 1: E=-0.872922611206198D+02 Delta-E= -0.000000001163 DIIS: error= 1.89D-06 at cycle 10. Coeff:-0.602D-04 0.280D-03 0.166D-03 0.585D-04-0.530D-02 0.185D-01 Coeff: 0.153D-01-0.357D+00 0.110D+01-0.177D+01 RMSDP=2.00D-07 MaxDP=5.37D-06 Cycle 11 Pass 1 IDiag 1: E=-0.872922611207815D+02 Delta-E= -0.000000000162 DIIS: error= 5.20D-07 at cycle 11. Coeff: 0.762D-04-0.646D-03 0.593D-03 0.189D-02-0.311D-02-0.114D-01 Coeff: 0.595D-01-0.938D-01 0.153D-01 0.343D+00-0.131D+01 RMSDP=4.44D-08 MaxDP=9.75D-07 Cycle 12 Pass 1 IDiag 1: E=-0.872922611207896D+02 Delta-E= -0.000000000008 DIIS: error= 1.37D-07 at cycle 12. Coeff:-0.296D-04 0.270D-03-0.282D-03-0.870D-03 0.191D-02 0.328D-02 Coeff:-0.268D-01 0.660D-01-0.843D-01-0.289D-01 0.642D+00-0.157D+01 RMSDP=1.37D-08 MaxDP=3.74D-07 Cycle 13 Pass 1 IDiag 1: E=-0.872922611207902D+02 Delta-E= -0.000000000001 DIIS: error= 6.31D-08 at cycle 13. Coeff: 0.112D-04-0.107D-03 0.122D-03 0.372D-03-0.947D-03-0.790D-03 Coeff: 0.108D-01-0.322D-01 0.524D-01-0.168D-01-0.277D+00 0.996D+00 Coeff:-0.173D+01 RMSDP=4.17D-09 MaxDP=9.16D-08 SCF Done: E(UHF) = -76.5195361801 A.U. after 13 cycles Convg = 0.4175D-08 -V/T = 1.9995 S**2 = 0.7801 KE= 7.655453126786D+01 PE=-2.030225191673D+02 EE= 3.917572677866D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7801, after 0.7503 Leave Link 502 at Fri Feb 3 13:13:28 2006, MaxMem= 30000000 cpu: 2.8 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:13:28 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7763384006D-02 E2= -0.3430246663D-01 alpha-beta T2 = 0.4699976161D-01 E2= -0.1951866885D+00 beta-beta T2 = 0.6058450530D-02 E2= -0.2173663169D-01 The integrals were generated 2 times. (S**2,0)= 0.78014D+00 (S**2,1)= 0.76091D+00 E(PUHF)= -0.76526956453D+02 E(PMP2)= -0.76775829252D+02 ANorm= 0.1029961939D+01 E2 = -0.2512257868D+00 EUMP2 = -0.76770761966860D+02 Leave Link 906 at Fri Feb 3 13:13:43 2006, MaxMem= 30000000 cpu: 14.8 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:13:46 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:13:47 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:13:47 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:13:51 2006, MaxMem= 30000000 cpu: 3.9 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 5.13828202D-01-3.57106339D-01 9.77564033D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000147404 0.000000000 -0.000636518 2 1 -0.000401734 0.000000000 0.000504907 3 1 -0.000745322 0.000000000 0.001113774 4 1 0.001294461 0.000000000 -0.000982163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294461 RMS 0.000663292 Leave Link 716 at Fri Feb 3 13:13:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001709291 RMS 0.000962516 Search for a saddle point. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 5 6 8 9 10 11 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41549 R2 -0.00293 -0.03087 R3 -0.00201 0.10686 0.24591 A1 0.02159 0.01474 -0.00060 0.13100 A2 -0.00123 0.00729 0.00536 0.00758 0.01920 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.06860 0.00182 0.01868 0.13082 0.28267 Eigenvalues --- 0.41717 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 0.00735 0.94346 -0.31974 -0.06942 -0.05274 A3 1 0.00000 RFO step: Lambda0=1.056388971D-07 Lambda=-1.51070460D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03679013 RMS(Int)= 0.00139027 Iteration 2 RMS(Cart)= 0.00124753 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82910 0.00040 0.00000 0.00120 0.00120 1.83029 R2 2.51439 0.00047 0.00000 0.00626 0.00626 2.52064 R3 1.53334 0.00118 0.00000 0.00024 0.00024 1.53358 A1 1.68992 0.00093 0.00000 0.00122 0.00122 1.69114 A2 2.68550 0.00171 0.00000 0.08550 0.08550 2.77100 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.055804 0.001800 NO RMS Displacement 0.036368 0.001200 NO Predicted change in Energy=-7.493136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:13:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.322771 0.000000 -0.010439 2 1 0 -0.121601 0.000000 0.936988 3 1 0 0.939308 0.000000 -0.442128 4 1 0 1.750162 0.000000 -0.408846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.968549 0.000000 3 H 1.333866 1.739968 0.000000 4 H 2.110872 2.305377 0.811537 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.321648 0.000000 2 1 0 0.940235 0.089170 0.000000 3 1 0 -0.473305 -0.925421 0.000000 4 1 0 -0.466930 -1.736933 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 550.8398511 89.5560244 77.0320813 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:13:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 10.7359492315 Hartrees. Leave Link 301 at Fri Feb 3 13:13:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:13:52 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:13:52 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') of initial guess= 0.7804 Leave Link 401 at Fri Feb 3 13:13:52 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.872558474376575D+02 DIIS: error= 2.99D-03 at cycle 1. T= 113. Gap= 0.653 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 6.00e < EF 0.00e >EF Err=0.0D+00 T= 113. Gap= 0.583 NK=0 IS= 1 IE= 72 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.28D-04 MaxDP=2.59D-03 Cycle 2 Pass 1 IDiag 1: E=-0.872559319595733D+02 Delta-E= -0.000084521916 DIIS: error= 1.19D-03 at cycle 2. Coeff: 0.181D+00-0.118D+01 RMSDP=3.42D-05 MaxDP=7.66D-04 Cycle 3 Pass 1 IDiag 1: E=-0.872559433979437D+02 Delta-E= -0.000011438370 DIIS: error= 6.21D-04 at cycle 3. Coeff:-0.194D-02 0.197D+00-0.119D+01 RMSDP=1.53D-05 MaxDP=2.64D-04 Cycle 4 Pass 1 IDiag 1: E=-0.872559471008372D+02 Delta-E= -0.000003702893 DIIS: error= 3.75D-04 at cycle 4. Coeff:-0.507D-01 0.372D+00-0.135D+00-0.119D+01 RMSDP=1.35D-05 MaxDP=2.30D-04 Cycle 5 Pass 1 IDiag 1: E=-0.872559493602170D+02 Delta-E= -0.000002259380 DIIS: error= 2.19D-04 at cycle 5. Coeff: 0.318D-01-0.284D+00 0.488D+00 0.839D+00-0.207D+01 RMSDP=1.50D-05 MaxDP=2.63D-04 Cycle 6 Pass 1 IDiag 1: E=-0.872559506115695D+02 Delta-E= -0.000001251352 DIIS: error= 1.00D-04 at cycle 6. Coeff:-0.596D-02 0.720D-01-0.238D+00-0.146D+00 0.988D+00-0.167D+01 RMSDP=5.56D-06 MaxDP=9.70D-05 Cycle 7 Pass 1 IDiag 1: E=-0.872559507514428D+02 Delta-E= -0.000000139873 DIIS: error= 3.39D-05 at cycle 7. Coeff:-0.334D-02 0.282D-01-0.259D-01-0.876D-01 0.801D-01 0.430D+00 Coeff:-0.142D+01 RMSDP=1.58D-06 MaxDP=3.06D-05 Cycle 8 Pass 1 IDiag 1: E=-0.872559507627487D+02 Delta-E= -0.000000011306 DIIS: error= 6.31D-06 at cycle 8. Coeff: 0.137D-02-0.136D-01 0.233D-01 0.408D-01-0.102D+00-0.167D-01 Coeff: 0.503D+00-0.144D+01 RMSDP=3.73D-07 MaxDP=7.90D-06 Cycle 9 Pass 1 IDiag 1: E=-0.872559507636295D+02 Delta-E= -0.000000000881 DIIS: error= 1.99D-06 at cycle 9. Coeff:-0.470D-03 0.520D-02-0.121D-01-0.136D-01 0.533D-01-0.315D-01 Coeff:-0.156D+00 0.862D+00-0.171D+01 RMSDP=2.00D-07 MaxDP=5.20D-06 Cycle 10 Pass 1 IDiag 1: E=-0.872559507638227D+02 Delta-E= -0.000000000193 DIIS: error= 6.19D-07 at cycle 10. Coeff: 0.602D-04-0.107D-02 0.358D-02 0.271D-02-0.190D-01 0.260D-01 Coeff: 0.142D-01-0.344D+00 0.118D+01-0.186D+01 RMSDP=8.54D-08 MaxDP=2.99D-06 Cycle 11 Pass 1 IDiag 1: E=-0.872559507638529D+02 Delta-E= -0.000000000030 DIIS: error= 1.43D-07 at cycle 11. Coeff: 0.380D-04-0.316D-03 0.490D-03 0.102D-02-0.173D-02-0.259D-02 Coeff: 0.145D-01-0.147D-01-0.820D-01 0.414D+00-0.133D+01 RMSDP=1.77D-08 MaxDP=7.01D-07 Cycle 12 Pass 1 IDiag 1: E=-0.872559507638542D+02 Delta-E= -0.000000000001 DIIS: error= 5.01D-08 at cycle 12. Coeff:-0.165D-04 0.182D-03-0.437D-03-0.548D-03 0.203D-02-0.117D-02 Coeff:-0.616D-02 0.328D-01-0.766D-01 0.399D-01 0.364D+00-0.135D+01 RMSDP=3.82D-09 MaxDP=6.76D-08 SCF Done: E(UHF) = -76.5200015323 A.U. after 12 cycles Convg = 0.3821D-08 -V/T = 1.9996 S**2 = 0.7802 KE= 7.655127075324D+01 PE=-2.029448844000D+02 EE= 3.913766288290D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7802, after 0.7503 Leave Link 502 at Fri Feb 3 13:13:55 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:13:55 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7752118375D-02 E2= -0.3426860989D-01 alpha-beta T2 = 0.4694174006D-01 E2= -0.1949959358D+00 beta-beta T2 = 0.5999591542D-02 E2= -0.2158534721D-01 The integrals were generated 2 times. (S**2,0)= 0.78024D+00 (S**2,1)= 0.76100D+00 E(PUHF)= -0.76527414177D+02 E(PMP2)= -0.76775919376D+02 ANorm= 0.1029899728D+01 E2 = -0.2508498929D+00 EUMP2 = -0.76770851425220D+02 Leave Link 906 at Fri Feb 3 13:14:10 2006, MaxMem= 30000000 cpu: 15.0 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:14:13 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:14:14 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:14:14 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:14:17 2006, MaxMem= 30000000 cpu: 3.9 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 5.23634039D-01-3.42987533D-01 5.62234937D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000274904 0.000000000 0.000127542 2 1 -0.000109511 0.000000000 -0.000059618 3 1 0.000353653 0.000000000 0.000142928 4 1 0.000030762 0.000000000 -0.000210852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353653 RMS 0.000157663 Leave Link 716 at Fri Feb 3 13:14:18 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000385709 RMS 0.000220430 Search for a saddle point. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 9 10 11 12 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41550 R2 -0.00274 -0.03272 R3 -0.00210 0.10593 0.24457 A1 0.02160 0.01359 -0.00162 0.13007 A2 -0.00030 0.00294 0.00519 0.00565 0.01588 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.06948 0.00182 0.01548 0.12958 0.28055 Eigenvalues --- 0.41718 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 0.00696 0.94528 -0.31900 -0.06749 -0.00868 A3 1 0.00000 RFO step: Lambda0=1.687902446D-06 Lambda=-6.84027843D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00797553 RMS(Int)= 0.00007917 Iteration 2 RMS(Cart)= 0.00007009 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83029 -0.00008 0.00000 -0.00025 -0.00025 1.83004 R2 2.52064 0.00039 0.00000 -0.00442 -0.00442 2.51622 R3 1.53358 0.00002 0.00000 0.00158 0.00158 1.53516 A1 1.69114 0.00017 0.00000 0.00097 0.00097 1.69211 A2 2.77100 0.00033 0.00000 0.02041 0.02041 2.79140 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000220 0.000300 YES Maximum Displacement 0.012174 0.001800 NO RMS Displacement 0.007963 0.001200 NO Predicted change in Energy=-2.573368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:14:18 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.320333 0.000000 -0.011080 2 1 0 -0.124567 0.000000 0.937343 3 1 0 0.941544 0.000000 -0.436082 4 1 0 1.753655 0.000000 -0.415515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.968416 0.000000 3 H 1.331526 1.738646 0.000000 4 H 2.113053 2.314723 0.812371 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.321240 0.000000 2 1 0 0.941293 0.093649 0.000000 3 1 0 -0.467251 -0.925611 0.000000 4 1 0 -0.474042 -1.737954 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 553.1405658 89.4252636 76.9800364 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:14:18 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 10.7386948433 Hartrees. Leave Link 301 at Fri Feb 3 13:14:18 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:14:19 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:14:19 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') of initial guess= 0.7803 Leave Link 401 at Fri Feb 3 13:14:19 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.872585786436135D+02 DIIS: error= 7.38D-04 at cycle 1. RMSDP=2.70D-05 MaxDP=4.83D-04 Cycle 2 Pass 1 IDiag 1: E=-0.872585845207862D+02 Delta-E= -0.000005877173 DIIS: error= 2.80D-04 at cycle 2. Coeff: 0.185D+00-0.119D+01 RMSDP=8.70D-06 MaxDP=1.94D-04 Cycle 3 Pass 1 IDiag 1: E=-0.872585855278931D+02 Delta-E= -0.000001007107 DIIS: error= 1.36D-04 at cycle 3. Coeff:-0.515D-01 0.560D+00-0.151D+01 RMSDP=5.94D-06 MaxDP=1.31D-04 Cycle 4 Pass 1 IDiag 1: E=-0.872585859017560D+02 Delta-E= -0.000000373863 DIIS: error= 7.11D-05 at cycle 4. Coeff:-0.411D-01 0.274D+00 0.533D-01-0.129D+01 RMSDP=3.95D-06 MaxDP=1.02D-04 Cycle 5 Pass 1 IDiag 1: E=-0.872585860185842D+02 Delta-E= -0.000000116828 DIIS: error= 2.47D-05 at cycle 5. Coeff: 0.112D-01-0.129D+00 0.383D+00-0.469D-01-0.122D+01 RMSDP=1.91D-06 MaxDP=5.23D-05 Cycle 6 Pass 1 IDiag 1: E=-0.872585860405285D+02 Delta-E= -0.000000021944 DIIS: error= 1.32D-05 at cycle 6. Coeff: 0.220D-02-0.331D-02-0.969D-01 0.192D+00 0.258D+00-0.135D+01 RMSDP=6.52D-07 MaxDP=1.44D-05 Cycle 7 Pass 1 IDiag 1: E=-0.872585860431358D+02 Delta-E= -0.000000002607 DIIS: error= 7.35D-06 at cycle 7. Coeff:-0.359D-02 0.316D-01-0.367D-01-0.813D-01 0.123D+00 0.518D+00 Coeff:-0.155D+01 RMSDP=2.59D-07 MaxDP=4.68D-06 Cycle 8 Pass 1 IDiag 1: E=-0.872585860437114D+02 Delta-E= -0.000000000576 DIIS: error= 2.89D-06 at cycle 8. Coeff: 0.164D-02-0.160D-01 0.269D-01 0.317D-01-0.857D-01-0.247D+00 Coeff: 0.122D+01-0.193D+01 RMSDP=1.61D-07 MaxDP=3.10D-06 Cycle 9 Pass 1 IDiag 1: E=-0.872585860438939D+02 Delta-E= -0.000000000182 DIIS: error= 9.15D-07 at cycle 9. Coeff:-0.601D-03 0.705D-02-0.165D-01-0.670D-02 0.542D-01 0.467D-01 Coeff:-0.580D+00 0.152D+01-0.203D+01 RMSDP=9.89D-08 MaxDP=2.33D-06 Cycle 10 Pass 1 IDiag 1: E=-0.872585860439395D+02 Delta-E= -0.000000000046 DIIS: error= 2.63D-07 at cycle 10. Coeff:-0.469D-04-0.990D-04 0.218D-02-0.302D-02-0.673D-02 0.158D-01 Coeff: 0.594D-01-0.397D+00 0.103D+01-0.170D+01 RMSDP=3.56D-08 MaxDP=9.70D-07 Cycle 11 Pass 1 IDiag 1: E=-0.872585860439440D+02 Delta-E= -0.000000000005 DIIS: error= 6.34D-08 at cycle 11. Coeff: 0.576D-04-0.554D-03 0.938D-03 0.132D-02-0.346D-02-0.962D-02 Coeff: 0.480D-01-0.701D-01 0.716D-02 0.278D+00-0.125D+01 RMSDP=6.51D-09 MaxDP=1.37D-07 SCF Done: E(UHF) = -76.5198912007 A.U. after 11 cycles Convg = 0.6508D-08 -V/T = 1.9996 S**2 = 0.7806 KE= 7.655066881323D+01 PE=-2.029493900954D+02 EE= 3.914013523826D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7806, after 0.7503 Leave Link 502 at Fri Feb 3 13:14:22 2006, MaxMem= 30000000 cpu: 2.6 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:14:22 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 109 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 143320 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 27962998 MDV= 29962998 MDiskM= 1747 NBas2p= 3387 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 JobTyp=2 Pass 1: I= 2 to 6. IMap= 1 2 3 4 5 JobTyp=3 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7754433829D-02 E2= -0.3427205407D-01 alpha-beta T2 = 0.4696415419D-01 E2= -0.1950561944D+00 beta-beta T2 = 0.6015255146D-02 E2= -0.2163498892D-01 The integrals were generated 2 times. (S**2,0)= 0.78058D+00 (S**2,1)= 0.76114D+00 E(PUHF)= -0.76527362478D+02 E(PMP2)= -0.76775964837D+02 ANorm= 0.1029919338D+01 E2 = -0.2509632373D+00 EUMP2 = -0.76770854438004D+02 Leave Link 906 at Fri Feb 3 13:14:36 2006, MaxMem= 30000000 cpu: 14.8 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651185. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:14:39 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:14:40 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:14:40 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:14:44 2006, MaxMem= 30000000 cpu: 3.9 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 5.23825023D-01-3.43891241D-01-2.65872481D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000050502 0.000000000 -0.000098631 2 1 0.000017894 0.000000000 0.000062279 3 1 -0.000140799 0.000000000 0.000049349 4 1 0.000072402 0.000000000 -0.000012997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140799 RMS 0.000060655 Leave Link 716 at Fri Feb 3 13:14:44 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076420 RMS 0.000051323 Search for a saddle point. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using information from points 9 10 11 12 13 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41507 R2 -0.00188 -0.03396 R3 -0.00308 0.10683 0.24216 A1 0.02136 0.01354 -0.00249 0.12967 A2 -0.00319 0.00636 0.00207 0.00617 0.01570 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00182 Eigenvalues --- -0.07168 0.00182 0.01550 0.12937 0.27868 Eigenvalues --- 0.41676 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 0.00413 0.94304 -0.32113 -0.06608 -0.05623 A3 1 0.00000 RFO step: Lambda0=1.275631599D-07 Lambda=-4.13718796D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068989 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83004 0.00006 0.00000 0.00018 0.00018 1.83022 R2 2.51622 -0.00008 0.00000 0.00135 0.00135 2.51757 R3 1.53516 0.00007 0.00000 -0.00031 -0.00031 1.53485 A1 1.69211 -0.00001 0.00000 -0.00030 -0.00030 1.69181 A2 2.79140 0.00002 0.00000 0.00110 0.00110 2.79250 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000690 0.001200 YES Predicted change in Energy= 4.309559D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3315 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.8124 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 96.9508 -DE/DX = 0. ! ! A2 L(1,3,4,2,-1) 159.9357 -DE/DX = 0. ! ! A3 L(1,3,4,2,-2) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:14:44 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.321057 0.000000 -0.010817 2 1 0 -0.125291 0.000000 0.937606 3 1 0 0.940820 0.000000 -0.435819 4 1 0 1.752930 0.000000 -0.415252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.968416 0.000000 3 H 1.331526 1.738646 0.000000 4 H 2.113053 2.314723 0.812371 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.321240 0.000000 2 1 0 0.941293 0.093649 0.000000 3 1 0 -0.467251 -0.925611 0.000000 4 1 0 -0.474042 -1.737954 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 553.1405658 89.4252636 76.9800364 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:14:44 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state is 2-A'. Alpha occ. eigenvalues -- -20.63189 -1.39778 -0.74650 -0.67831 -0.56185 Alpha occ. eigenvalues -- -0.50119 Alpha virt. eigenvalues -- 0.15063 0.22862 0.34279 0.55054 0.63319 Alpha virt. eigenvalues -- 0.64236 0.65531 0.71818 0.80014 0.80524 Alpha virt. eigenvalues -- 0.88796 0.92815 1.12879 1.15708 1.29484 Alpha virt. eigenvalues -- 1.40120 1.51551 1.78666 1.93911 2.03130 Alpha virt. eigenvalues -- 2.12880 2.17329 2.28184 2.49852 2.63772 Alpha virt. eigenvalues -- 2.82464 3.16018 3.18833 3.39126 3.42709 Alpha virt. eigenvalues -- 3.49108 3.55318 3.72835 3.80001 3.83948 Alpha virt. eigenvalues -- 3.90236 3.92125 4.02005 4.02210 4.05293 Alpha virt. eigenvalues -- 4.05998 4.12130 4.17286 4.36348 4.50855 Alpha virt. eigenvalues -- 4.54643 4.85207 4.91312 5.19747 5.25875 Alpha virt. eigenvalues -- 5.50535 5.57413 5.79597 6.22385 6.30343 Alpha virt. eigenvalues -- 6.58817 6.84241 6.84537 6.92785 6.93850 Alpha virt. eigenvalues -- 7.09692 7.16138 7.28092 7.65408 7.75413 Alpha virt. eigenvalues -- 11.46462 Beta occ. eigenvalues -- -20.59612 -1.26384 -0.66339 -0.55627 -0.52132 Beta virt. eigenvalues -- 0.06208 0.16381 0.25840 0.35224 0.56121 Beta virt. eigenvalues -- 0.65343 0.66778 0.71110 0.73385 0.81980 Beta virt. eigenvalues -- 0.85819 0.88735 0.95591 1.14510 1.17787 Beta virt. eigenvalues -- 1.29837 1.43827 1.53715 1.81839 1.99338 Beta virt. eigenvalues -- 2.03801 2.15106 2.21505 2.32752 2.50186 Beta virt. eigenvalues -- 2.68059 2.84345 3.16650 3.19442 3.40440 Beta virt. eigenvalues -- 3.43678 3.50425 3.57083 3.73337 3.82131 Beta virt. eigenvalues -- 3.84741 3.91955 3.93389 4.03385 4.04005 Beta virt. eigenvalues -- 4.05944 4.07855 4.13402 4.18697 4.38344 Beta virt. eigenvalues -- 4.51609 4.55357 4.86794 4.95600 5.22735 Beta virt. eigenvalues -- 5.28153 5.51887 5.60751 5.83417 6.25182 Beta virt. eigenvalues -- 6.34136 6.62450 6.86342 6.86898 6.98292 Beta virt. eigenvalues -- 7.00725 7.11176 7.21555 7.31240 7.68710 Beta virt. eigenvalues -- 7.80623 11.49127 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.970272 0.306994 0.048945 -0.049492 2 H 0.306994 0.452542 -0.020225 0.006934 3 H 0.048945 -0.020225 0.480226 0.362393 4 H -0.049492 0.006934 0.362393 0.785863 Total atomic charges: 1 1 O -0.276719 2 H 0.253756 3 H 0.128663 4 H -0.105699 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 O 0.931853 -0.003998 -0.020870 -0.049350 2 H -0.003998 -0.033218 0.005563 0.001225 3 H -0.020870 0.005563 -0.186601 0.017902 4 H -0.049350 0.001225 0.017902 0.387023 Total atomic spin densities: 1 1 O 0.857635 2 H -0.030428 3 H -0.184006 4 H 0.356800 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.03454 -20.93853 -7.47139 -6.98434 2 H -0.02047 -91.48512 -32.64417 -30.51615 3 H -0.06136 -274.26812 -97.86571 -91.48600 4 H 0.12114 541.47186 193.21068 180.61557 Electronic spatial extent (au): = 38.2777 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.58123491 Y= -0.40910370 Z= 0.00000000 Tot= 1.63330024 Quadrupole moment (Debye-Ang): XX= -6.06712223 YY= -7.80727038 ZZ= -8.59616732 XY= 0.28680185 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 3.40422641 YYY= 2.81461224 ZZZ= 0.00000000 XYY= 0.59576055 XXY= 1.25370767 XXZ= 0.00000000 XZZ= 0.52593269 YZZ= 0.93292892 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -9.15140089 YYYY= -31.56693996 ZZZZ= -7.08691223 XXXY= -4.06217703 XXXZ= 0.00000000 YYYX= -3.56258360 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -7.68359289 XXZZ= -3.07410777 YYZZ= -7.15665471 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -1.39867074 N-N= 1.073869484328D+01 E-N=-2.029493899189D+02 KE= 7.655066881323D+01 Symmetry A' KE= 3.723222659175D+01 Symmetry A" KE= 2.384654414872D+00 Leave Link 601 at Fri Feb 3 13:14:45 2006, MaxMem= 30000000 cpu: 0.5 (Enter /u1/pgm/g98/l9999.exe) Final structure in terms of initial Z-matrix: O H,1,r1 H,1,r2,2,a1 H,3,r3,1,a2,2,d1,0 Variables: r1=0.96841603 r2=1.33152569 r3=0.81237114 a1=96.95084849 a2=159.93568532 d1=0. 1\1\GINC-\FTS\UMP2-FC\CC-pVTZ\H3O1(2)\\03-Feb-2006\0\\#P U MP2/CC-PVTZ SCFCYC=50 OPT=(TS,CALCFC) FREQ\\OH + H2 -> H2O + H UMP2/cc -pVTZ\\0,2\O,-0.3210573611,0.,-0.0108168166\H,-0.1252913514,0.,0.93760 57064\H,0.9408197411,0.,-0.4358189707\H,1.7529304992,0.,-0.4152522029\ \Version=x86-Linux-G98RevA.7\State=2-A'\HF=-76.5198912\MP2=-76.7708544 \PUHF=-76.5273625\PMP2-0=-76.7759648\S2=0.780585\S2-1=0.761142\S2A=0.7 50301\RMSD=6.508e-09\RMSF=6.065e-05\Dipole=0.3260579,0.,0.5351075\PG=C S [SG(H3O1)]\\@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Leave Link 9999 at Fri Feb 3 13:14:45 2006, MaxMem= 30000000 cpu: 0.0 Job cpu time: 0 days 0 hours 10 minutes 47.4 seconds. File lengths (MBytes): RWF= 287 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. (Enter /u1/pgm/g98/l1.exe) Link1: Proceeding to internal job step number 2. --------------------------------------------------- #P Geom=AllCheck Guess=TCheck UMP2(FC)/CC-pVTZ Freq --------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1/1,3; 2/9=110/2; 3/5=16,6=1,11=2,25=1,30=1/1,2,3; 4/5=101,7=2/1; 5/5=2,7=50/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=1/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2,42=1/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Leave Link 1 at Fri Feb 3 13:14:45 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------------------- OH + H2 -> H2O + H UMP2/cc-pVTZ ------------------------------- Redundant internal coordinates taken from checkpointfile: /work1/user/g98scratch/d5_2/Gau-23887.chk Charge = 0 Multiplicity = 2 O,0,-0.3210573611,0.,-0.0108168166 H,0,-0.1252913514,0.,0.9376057064 H,0,0.9408197411,0.,-0.4358189707 H,0,1.7529304992,0.,-0.4152522029 Recover connectivity data from disk. Leave Link 101 at Fri Feb 3 13:14:45 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 calculate D2E/DX2 analyticall! ! R2 R(1,3) 1.3315 calculate D2E/DX2 analyticall! ! R3 R(3,4) 0.8124 calculate D2E/DX2 analyticall! ! A1 A(2,1,3) 96.9508 calculate D2E/DX2 analyticall! ! A2 L(1,3,4,2,-1) 159.9357 calculate D2E/DX2 analyticall! ! A3 L(1,3,4,2,-2) 180. calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:14:45 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.321057 0.000000 -0.010817 2 1 0 -0.125291 0.000000 0.937606 3 1 0 0.940820 0.000000 -0.435819 4 1 0 1.752930 0.000000 -0.415252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.968416 0.000000 3 H 1.331526 1.738646 0.000000 4 H 2.113053 2.314723 0.812371 0.000000 Stoichiometry H3O(2) Framework group CS[SG(H3O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.321240 0.000000 2 1 0 0.941293 0.093649 0.000000 3 1 0 -0.467251 -0.925611 0.000000 4 1 0 -0.474042 -1.737954 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 553.1405658 89.4252636 76.9800364 Isotopes: O-16,H-1,H-1,H-1 Leave Link 202 at Fri Feb 3 13:14:45 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 50 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions 106 primitive gaussians 6 alpha electrons 5 beta electrons nuclear repulsion energy 10.7386948433 Hartrees. Leave Link 301 at Fri Feb 3 13:14:45 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 50 22 NBsUse= 72 1.00D-04 NBFU= 50 22 Leave Link 302 at Fri Feb 3 13:14:46 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 13:14:46 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the checkpoint file: /work1/user/g98scratch/d5_2/Gau-23887.chk Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') of initial guess= 0.7806 Leave Link 401 at Fri Feb 3 13:14:47 2006, MaxMem= 30000000 cpu: 0.5 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 11665044. IEnd= 24190 IEndB= 24190 NGot= 30000000 MDV= 19484037 LenX= 19484037 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.872585860439442D+02 DIIS: error= 2.15D-08 at cycle 1. RMSDP=1.01D-09 MaxDP=3.74D-08 SCF Done: E(UHF) = -76.5198912007 A.U. after 1 cycles Convg = 0.1013D-08 -V/T = 1.9996 S**2 = 0.7806 KE= 7.655066882976D+01 PE=-2.029493899354D+02 EE= 3.914013506173D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7806, after 0.7503 Leave Link 502 at Fri Feb 3 13:14:48 2006, MaxMem= 30000000 cpu: 1.7 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 5 NOB= 4 NVA= 66 NVB= 67 Leave Link 801 at Fri Feb 3 13:14:48 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 0 MDisk= 5 MDiskD= 5 W3Min= 69120 MinDsk= 220120 NBas6D= 80 NBas2D= 3387 NTT= 3240 LenExt= 26386120 MDV= 29886120 MDiskM= 1742 NBas2p= 3387 Disk-based method using ON**2 memory for 5 occupieds at a time. Estimated scratch disk usage= 30884056 words. IMap= 1 2 3 4 5 6 Actual scratch disk usage= 32143760 words. JobTyp=2 Pass 1: I= 2 to 6. (rs|ai) integrals will be sorted in core. IMap= 1 2 3 4 5 Actual scratch disk usage= 32143760 words. JobTyp=3 Pass 1: I= 2 to 5. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7754433665D-02 E2= -0.3427205393D-01 alpha-beta T2 = 0.4696415419D-01 E2= -0.1950561942D+00 beta-beta T2 = 0.6015255319D-02 E2= -0.2163498910D-01 The integrals were generated 2 times. (S**2,0)= 0.78058D+00 (S**2,1)= 0.76114D+00 E(PUHF)= -0.76527362478D+02 E(PMP2)= -0.76775964837D+02 ANorm= 0.1029919338D+01 E2 = -0.2509632372D+00 EUMP2 = -0.76770854437881D+02 Leave Link 906 at Fri Feb 3 13:17:47 2006, MaxMem= 30000000 cpu: 178.0 (Enter /u1/pgm/g98/l1101.exe) Not using compressed storage. Will process 4 atoms per pass. Leave Link 1101 at Fri Feb 3 13:17:47 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l1102.exe) Use density number 0. Leave Link 1102 at Fri Feb 3 13:17:48 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l1110.exe) Forming Gx(P) for the SCF density. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 30000000. G2DrvN: will do 4 atoms at a time, making 1 passes doing MaxLOS=3. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir used for L=0 through L=3. Leave Link 1110 at Fri Feb 3 13:17:56 2006, MaxMem= 30000000 cpu: 8.9 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 11651183. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 12 vectors were produced by pass 6. 5 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 7.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 92 with in-core refinement. Saving first derivative matrices. Leave Link 1002 at Fri Feb 3 13:18:08 2006, MaxMem= 30000000 cpu: 11.8 (Enter /u1/pgm/g98/l811.exe) Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1. MDV= 30000000. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 1 NFV= 0. Reordered first order wavefunction length = 773365 In DefCFB: NBatch= 1, ICI= 6, ICA= 67, LFMax= 23 Large arrays: LIAPS= 16842240, LIARS= 15758400 words. In StABat: MaxSiz= 35 MinSiz= 15 NAtomB= 3 In DefCFB: NBatch= 1, ICI= 6, ICA= 67, LFMax= 23 Large arrays: LIAPS= 16842240, LIARS= 15758400 words. In StABat: MaxSiz= 35 MinSiz= 15 NAtomB= 3 Leave Link 811 at Fri Feb 3 13:19:05 2006, MaxMem= 30000000 cpu: 56.7 (Enter /u1/pgm/g98/l804.exe) Frozen-core window: NFC= 1 NFV= 0. Open-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 19464864. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Compute canonical integrals, LenV= 19464864. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7754433665D-02 E2= -0.3427205393D-01 alpha-beta T2 = 0.4696415419D-01 E2= -0.1950561942D+00 beta-beta T2 = 0.6015255319D-02 E2= -0.2163498910D-01 ANorm= 0.1456525896D+01 E2= -0.2509632372D+00 EUMP2= -0.76770854437881D+02 (S**2,0)= 0.78058D+00 (S**2,1)= 0.76114D+00 E(PUHF)= -0.76527362478D+02 E(PMP2)= -0.76775964837D+02 Leave Link 804 at Fri Feb 3 13:19:14 2006, MaxMem= 30000000 cpu: 8.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. Leave Link 1002 at Fri Feb 3 13:19:16 2006, MaxMem= 30000000 cpu: 2.7 (Enter /u1/pgm/g98/l1102.exe) Use density number 2. Leave Link 1102 at Fri Feb 3 13:19:17 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l1110.exe) Forming Gx(P) for generalized density number 2. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 30000000. G2DrvN: will do 4 atoms at a time, making 1 passes doing MaxLOS=3. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir used for L=0 through L=3. Leave Link 1110 at Fri Feb 3 13:19:26 2006, MaxMem= 30000000 cpu: 8.8 (Enter /u1/pgm/g98/l1112.exe) MP22nd: MDV= 30000000 This link is doing 15 degrees of freedom Using ON3 I/O method in MakUI. Frozen-core window: NFC= 1 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 6 Force3=T. R2 and R3 integrals will be kept in memory, NReq= 11640840. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PRISM was handed 19463483 working-precision words and 406 shell-pairs DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Symmetry is being used. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 15 IRICut= 15 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. PRISM was handed 29759974 working-precision words and 406 shell-pairs PrmRaf was handed 29751796 working-precision words and 406 shell-pairs Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Final Forces in DoMP2G: I= 1 X= 1.002731306861D-04 Y= 4.715435554291D-05 Z= -1.554688571118D-30 I= 2 X= -6.163993036635D-05 Y= 1.997740664981D-05 Z= 1.608493176748D-30 I= 3 X= -5.405969528622D-05 Y= -1.390524461421D-04 Z= -4.703802150207D-31 I= 4 X= 1.542649496494D-05 Y= 7.192068394965D-05 Z= 4.165756093908D-31 Discarding MO integrals. Leave Link 1112 at Fri Feb 3 13:19:47 2006, MaxMem= 30000000 cpu: 21.6 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state is 2-A'. Alpha occ. eigenvalues -- -20.63189 -1.39778 -0.74650 -0.67831 -0.56185 Alpha occ. eigenvalues -- -0.50119 Alpha virt. eigenvalues -- 0.15063 0.22862 0.34279 0.55054 0.63319 Alpha virt. eigenvalues -- 0.64236 0.65531 0.71818 0.80014 0.80524 Alpha virt. eigenvalues -- 0.88796 0.92815 1.12879 1.15708 1.29484 Alpha virt. eigenvalues -- 1.40120 1.51551 1.78666 1.93911 2.03130 Alpha virt. eigenvalues -- 2.12880 2.17329 2.28184 2.49852 2.63772 Alpha virt. eigenvalues -- 2.82464 3.16018 3.18833 3.39126 3.42709 Alpha virt. eigenvalues -- 3.49108 3.55318 3.72835 3.80001 3.83948 Alpha virt. eigenvalues -- 3.90236 3.92125 4.02005 4.02210 4.05293 Alpha virt. eigenvalues -- 4.05998 4.12130 4.17286 4.36348 4.50855 Alpha virt. eigenvalues -- 4.54643 4.85207 4.91312 5.19747 5.25875 Alpha virt. eigenvalues -- 5.50535 5.57413 5.79597 6.22385 6.30343 Alpha virt. eigenvalues -- 6.58817 6.84241 6.84537 6.92785 6.93850 Alpha virt. eigenvalues -- 7.09692 7.16138 7.28092 7.65408 7.75413 Alpha virt. eigenvalues -- 11.46462 Beta occ. eigenvalues -- -20.59612 -1.26384 -0.66339 -0.55627 -0.52132 Beta virt. eigenvalues -- 0.06208 0.16381 0.25840 0.35224 0.56121 Beta virt. eigenvalues -- 0.65343 0.66778 0.71110 0.73385 0.81980 Beta virt. eigenvalues -- 0.85819 0.88735 0.95591 1.14510 1.17787 Beta virt. eigenvalues -- 1.29837 1.43827 1.53715 1.81839 1.99338 Beta virt. eigenvalues -- 2.03801 2.15106 2.21505 2.32752 2.50186 Beta virt. eigenvalues -- 2.68059 2.84345 3.16650 3.19442 3.40440 Beta virt. eigenvalues -- 3.43678 3.50425 3.57083 3.73337 3.82131 Beta virt. eigenvalues -- 3.84741 3.91955 3.93389 4.03385 4.04005 Beta virt. eigenvalues -- 4.05944 4.07855 4.13402 4.18697 4.38344 Beta virt. eigenvalues -- 4.51609 4.55357 4.86794 4.95600 5.22735 Beta virt. eigenvalues -- 5.28153 5.51887 5.60751 5.83417 6.25182 Beta virt. eigenvalues -- 6.34136 6.62450 6.86342 6.86898 6.98292 Beta virt. eigenvalues -- 7.00725 7.11176 7.21555 7.31240 7.68710 Beta virt. eigenvalues -- 7.80623 11.49127 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.970272 0.306994 0.048945 -0.049492 2 H 0.306994 0.452542 -0.020225 0.006934 3 H 0.048945 -0.020225 0.480226 0.362393 4 H -0.049492 0.006934 0.362393 0.785863 Total atomic charges: 1 1 O -0.276719 2 H 0.253756 3 H 0.128663 4 H -0.105699 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 O 0.931853 -0.003998 -0.020870 -0.049350 2 H -0.003998 -0.033218 0.005563 0.001225 3 H -0.020870 0.005563 -0.186601 0.017902 4 H -0.049350 0.001225 0.017902 0.387023 Total atomic spin densities: 1 1 O 0.857635 2 H -0.030428 3 H -0.184006 4 H 0.356799 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.03454 -20.93856 -7.47140 -6.98435 2 H -0.02047 -91.48521 -32.64421 -30.51618 3 H -0.06136 -274.26802 -97.86568 -91.48596 4 H 0.12114 541.47190 193.21069 180.61559 Electronic spatial extent (au): = 38.2777 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.58123488 Y= -0.40910387 Z= 0.00000000 Tot= 1.63330026 Quadrupole moment (Debye-Ang): XX= -6.06712230 YY= -7.80726993 ZZ= -8.59616731 XY= 0.28680185 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 3.40422630 YYY= 2.81461098 ZZZ= 0.00000000 XYY= 0.59576046 XXY= 1.25370757 XXZ= 0.00000000 XZZ= 0.52593268 YZZ= 0.93292881 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -9.15140104 YYYY= -31.56693646 ZZZZ= -7.08691220 XXXY= -4.06217697 XXXZ= 0.00000000 YYYX= -3.56258326 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -7.68359266 XXZZ= -3.07410778 YYZZ= -7.15665444 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= -1.39867070 N-N= 1.073869484328D+01 E-N=-2.029493899567D+02 KE= 7.655066882976D+01 Symmetry A' KE= 3.723222675507D+01 Symmetry A" KE= 2.384654390781D+00 Exact polarizability: 11.058 4.231 24.285 0.000 0.000 6.868 Approx polarizability: 8.319 0.759 12.637 0.000 0.000 5.512 Leave Link 601 at Fri Feb 3 13:19:48 2006, MaxMem= 30000000 cpu: 0.5 (Enter /u1/pgm/g98/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 13:19:49 2006, MaxMem= 30000000 cpu: 1.1 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 13:19:49 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 13:20:06 2006, MaxMem= 30000000 cpu: 17.1 (Enter /u1/pgm/g98/l716.exe) Dipole = 5.23825015D-01-3.43891309D-01 2.88651698D-31 Polarizability= 1.10576036D+01 4.23065174D+00 2.42845791D+01 -2.95827103D-30-1.71015815D-29 6.86767263D+00 Full mass-weighted force constant matrix: Low frequencies ----1626.6175 -31.3646 -6.5878 -0.0016 -0.0011 -0.0011 Low frequencies --- 11.0982 470.4054 623.5810 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 A' A" A' Frequencies -- -1626.6175 470.4006 623.5806 Red. masses -- 1.0980 1.0207 1.0098 Frc consts -- 1.7117 0.1331 0.2313 IR Inten -- 760.1361 15.4298 23.0724 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.07 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 2 1 0.00 -0.03 0.00 0.00 0.00 -0.15 0.13 0.52 0.00 3 1 -0.37 -0.89 0.00 0.00 0.00 -0.84 0.50 -0.17 0.00 4 1 -0.02 -0.25 0.00 0.00 0.00 0.52 -0.63 -0.17 0.00 4 5 6 A' A' A' Frequencies -- 1090.3734 2689.8080 3807.3614 Red. masses -- 1.0735 1.0256 1.0668 Frc consts -- 0.7520 4.3721 9.1111 IR Inten -- 111.3638 402.8471 28.7778 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.06 0.00 0.01 0.03 0.00 0.06 -0.01 0.00 2 1 0.20 0.72 0.00 0.00 0.01 0.00 -0.97 0.23 0.00 3 1 -0.62 0.12 0.00 -0.19 0.38 0.00 0.00 -0.01 0.00 4 1 0.09 0.16 0.00 -0.01 -0.90 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 19.01839 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 3.26272 20.18156 23.44428 X 0.29980 0.95400 0.00000 Y 0.95400 -0.29980 0.00000 Z 0.00000 0.00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 26.54641 4.29171 3.69444 ROTATIONAL CONSTANTS (GHZ) 553.14057 89.42526 76.98004 1 IMAGINARY FREQUENCIES IGNORED. Zero-point vibrational energy 51927.1 (Joules/Mol) 12.41086 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 1 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 676.80 897.19 1568.80 3870.01 5477.91 (KELVIN) Zero-point correction= 0.019778 (Hartree/Particle) Thermal correction to Energy= 0.023031 Thermal correction to Enthalpy= 0.023975 Thermal correction to Gibbs Free Energy= -0.000950 Sum of electronic and zero-point Energies= -76.751076 Sum of electronic and thermal Energies= -76.747824 Sum of electronic and thermal Enthalpies= -76.746879 Sum of electronic and thermal Free Energies= -76.771804 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 14.452 8.549 52.458 ELECTRONIC 0.000 0.000 1.377 TRANSLATIONAL 0.889 2.981 34.771 ROTATIONAL 0.889 2.981 15.098 VIBRATIONAL 12.675 2.587 1.212 VIBRATION 1 0.827 1.316 0.736 Q LOG10(Q) LN(Q) TOTAL BOT 0.273403D+01 0.436803 1.005775 TOTAL V=0 0.341960D+10 9.533975 21.952790 VIB (BOT) 0.942794D-09 -9.025583 -20.782173 VIB (BOT) 1 0.358457D+00 -0.445563 -1.025947 VIB (V=0) 0.117921D+01 0.071589 0.164841 VIB (V=0) 1 0.111522D+01 0.047359 0.109049 ELECTRONIC 0.200000D+01 0.301030 0.693147 TRANSLATIONAL 0.326003D+07 6.513221 14.997246 ROTATIONAL 0.444769D+03 2.648135 6.097556 OH + H2 -> H2O + H UMP2/cc-pVT Z IR Spectrum 3 2 1 8 6 0 6 4 0 9 9 2 7 7 0 0 4 0 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000050504 0.000000000 -0.000098628 2 1 0.000017891 0.000000000 0.000062278 3 1 -0.000140794 0.000000000 0.000049347 4 1 0.000072399 0.000000000 -0.000012996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140794 RMS 0.000060653 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.539458D-02 2 0.000000D+00 0.179982D-02 3 0.128493D+00 0.000000D+00 0.500304D+00 4 -0.483896D-01 0.000000D+00 -0.114027D+00 0.472005D-01 5 0.000000D+00 -0.549527D-03 0.000000D+00 0.000000D+00 0.155954D-03 6 -0.917156D-01 0.000000D+00 -0.495814D+00 0.952798D-01 0.000000D+00 7 0.148133D+00 0.000000D+00 -0.462491D-01 0.453324D-05 0.000000D+00 8 0.000000D+00 -0.329262D-02 0.000000D+00 0.000000D+00 0.105441D-02 9 -0.342921D-01 0.000000D+00 -0.616300D-02 0.162739D-01 0.000000D+00 10 -0.105138D+00 0.000000D+00 0.317834D-01 0.118461D-02 0.000000D+00 11 0.000000D+00 0.204233D-02 0.000000D+00 0.000000D+00 -0.660839D-03 12 -0.248517D-02 0.000000D+00 0.167286D-02 0.247346D-02 0.000000D+00 6 7 8 9 10 6 0.501079D+00 7 -0.415603D-02 -0.353620D-01 8 0.000000D+00 0.000000D+00 0.587855D-02 9 -0.579726D-02 0.530178D-01 0.000000D+00 0.203654D-01 10 0.591869D-03 -0.112776D+00 0.000000D+00 -0.349996D-01 0.216730D+00 11 0.000000D+00 0.000000D+00 -0.364034D-02 0.000000D+00 0.000000D+00 12 0.532347D-03 -0.261266D-02 0.000000D+00 -0.840518D-02 0.262437D-02 11 12 11 0.225885D-02 12 0.000000D+00 0.619997D-02 Force constants in internal coordinates: 1 2 3 4 5 1 0.520257D+00 2 -0.264407D-02 -0.495966D-01 3 0.844742D-03 0.108833D+00 0.216728D+00 4 0.433291D-02 0.807708D-02 -0.201078D-02 0.939647D-01 5 -0.153567D-02 0.313321D-02 0.414129D-02 0.642689D-02 0.147270D-01 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 6 0.351227D-02 Leave Link 716 at Fri Feb 3 13:20:06 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076418 RMS 0.000051322 Search for a saddle point. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.52026 R2 -0.00264 -0.04960 R3 0.00084 0.10883 0.21673 A1 0.00433 0.00808 -0.00201 0.09396 A2 -0.00154 0.00313 0.00414 0.00643 0.01473 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00351 Eigenvalues --- -0.08882 0.00351 0.01411 0.09482 0.25565 Eigenvalues --- 0.52032 Eigenvectors required to have negative eigenvalues: R1 R2 R3 A1 A2 1 0.00484 0.94095 -0.33530 -0.04495 -0.01220 A3 1 0.00000 Angle between quadratic step and forces= 102.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075134 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83004 0.00006 0.00000 0.00014 0.00014 1.83018 R2 2.51622 -0.00008 0.00000 0.00107 0.00107 2.51728 R3 1.53516 0.00007 0.00000 -0.00024 -0.00024 1.53492 A1 1.69211 -0.00001 0.00000 -0.00030 -0.00030 1.69181 A2 2.79140 0.00002 0.00000 0.00153 0.00153 2.79294 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000751 0.001200 YES Predicted change in Energy= 2.594920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3315 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.8124 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 96.9508 -DE/DX = 0. ! ! A2 L(1,3,4,2,-1) 159.9357 -DE/DX = 0. ! ! A3 L(1,3,4,2,-2) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 13:20:06 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\Freq\UMP2-FC\CC-pVTZ\H3O1(2)\\03-Feb-2006\0\\#P GEOM=ALLCHECK GUESS=TCHECK UMP2(FC)/CC-PVTZ FREQ\\OH + H2 -> H2O + H U MP2/cc-pVTZ\\0,2\O,-0.3210573611,0.,-0.0108168166\H,-0.1252913514,0.,0 .9376057064\H,0.9408197411,0.,-0.4358189707\H,1.7529304992,0.,-0.41525 22029\\Version=x86-Linux-G98RevA.7\State=2-A'\HF=-76.5198912\MP2=-76.7 708544\PUHF=-76.5273625\PMP2-0=-76.7759648\S2=0.780585\S2-1=0.761142\S 2A=0.750301\RMSD=1.013e-09\RMSF=6.065e-05\Dipole=0.326058,0.,0.5351075 \DipoleDeriv=0.2901564,0.,-0.2149737,0.,-0.4176947,0.,-0.1126905,0.,-0 .1599914,0.3144599,0.,-0.0450134,0.,0.3353743,0.,-0.1307034,0.,0.17123 18,-0.9479545,0.,0.3737457,0.,0.0786153,0.,0.2464078,0.,-0.008382,0.34 33382,0.,-0.1137586,0.,0.0037051,0.,-0.0030139,0.,-0.0028584\Polar=24. 5543307,0.,6.8676726,-3.7759304,0.,10.7878521\PG=CS [SG(H3O1)]\NImag=1 \\0.00539458,0.,0.00179982,0.12849286,0.,0.50030397,-0.04838962,0.,-0. 11402715,0.04720048,0.,-0.00054953,0.,0.,0.00015595,-0.09171559,0.,-0. 49581384,0.09527975,0.,0.50107875,0.14813342,0.,-0.04624909,0.00000453 ,0.,-0.00415603,-0.03536204,0.,-0.00329262,0.,0.,0.00105441,0.,0.,0.00 587855,-0.03429210,0.,-0.00616300,0.01627394,0.,-0.00579726,0.05301779 ,0.,0.02036544,-0.10513838,0.,0.03178338,0.00118461,0.,0.00059187,-0.1 1277591,0.,-0.03499963,0.21672968,0.,0.00204233,0.,0.,-0.00066084,0.,0 .,-0.00364034,0.,0.,0.00225885,-0.00248517,0.,0.00167286,0.00247346,0. ,0.00053235,-0.00261266,0.,-0.00840518,0.00262437,0.,0.00619997\\-0.00 005050,0.,0.00009863,-0.00001789,0.,-0.00006228,0.00014079,0.,-0.00004 935,-0.00007240,0.,0.00001300\\\@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 5 minutes 21.3 seconds. File lengths (MBytes): RWF= 287 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. 926.234u 42.511s 16:09.27 99.9% 0+0k 0+0io 75966pf+0w Files used were: total 0